Exact Mass: 310.1407748
Exact Mass Matches: 310.1407748
Found 500 metabolites which its exact mass value is equals to given mass value 310.1407748,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Sinapine
[C16H24NO5]+ (310.16543939999997)
Sugar phosphate, also known as sinapoylcholine or sinapine, belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Sugar phosphate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Sugar phosphate can be found in a number of food items such as common sage, tea leaf willow, broccoli, and sweet bay, which makes sugar phosphate a potential biomarker for the consumption of these food products. Sugar phosphate exists in all living organisms, ranging from bacteria to humans. Sinapine (CAS: 18696-26-9), also known as sinapoylcholine, belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. Sinapine is an extremely weak basic (essentially neutral) compound (based on its pKa). Sinapine has been detected, but not quantified, in garden cress and horseradish. Sinapine is found in brassicas. It is a storage protein isolated from the seeds of Brassica napus (rape). This could make sinapine a potential biomarker for the consumption of these foods. Sinapine is an acylcholine in which the acyl group specified is sinapoyl. It has a role as a photosynthetic electron-transport chain inhibitor, an antioxidant and a plant metabolite. It is functionally related to a trans-sinapic acid. Sinapine is a natural product found in Alliaria petiolata, Isatis quadrialata, and other organisms with data available. IPB_RECORD: 244; CONFIDENCE confident structure Sinapine is an alkaloid isolated from seeds of the cruciferous species. Sinapine exhibits anti-inflammatory, anti-oxidant, anti-tumor, anti-angiogenic and radio-protective effects. Sinapine is also an acetylcholinesterase (AChE) inhibitor and can be used for the research of Alzheimer’s disease, ataxia, myasthenia gravis, and Parkinson’s disease[1][2][3][4]. Sinapine is an alkaloid isolated from seeds of the cruciferous species. Sinapine exhibits anti-inflammatory, anti-oxidant, anti-tumor, anti-angiogenic and radio-protective effects. Sinapine is also an acetylcholinesterase (AChE) inhibitor and can be used for the research of Alzheimer’s disease, ataxia, myasthenia gravis, and Parkinson’s disease[1][2][3][4].
Pentaporphyrin I
Pentaporphyrin I is a porphyrin intermediate detected in liver, kidney and erythrocytes (PubMed ID 8803328 ).
Nafenopin
C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C154291 - Peroxisome Proliferator-Activated Receptor Agonist C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent > C98150 - Fibrate Antilipidemic Agent D009676 - Noxae > D002273 - Carcinogens > D020025 - Peroxisome Proliferators D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents D009676 - Noxae > D000963 - Antimetabolites Same as: D05102
7-Hydroxy-3-(4-methoxyphenyl)-4-propylcoumarin
2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol
7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran
Mannopine
A hexitol derivative that is D-mannitol in which the hydroxy group at position 1 is replaced by the alpha-amino group of L-glutamine. It is produced in crown gall tumours induced in a wide range of dicotyledenous plants by Agrobacterium tumefaciens.
Moracin C
Moracin C is a member of benzofurans. Moracin C is a natural product found in Morus mesozygia, Morus alba var. multicaulis, and other organisms with data available. Isolated from Morus alba (white mulberry) infected with Fusarium solani. Moracin C is found in mulberry and fruits. Moracin C is found in fruits. Moracin C is isolated from Morus alba (white mulberry) infected with Fusarium solani. Moracin C, a natural product, is an anti-inflammatory agent. Moracin C inhibits LPS-activated reactive oxygen species (ROS) and nitric oxide (NO) release from cells[1]. Moracin C, a natural product, is an anti-inflammatory agent. Moracin C inhibits LPS-activated reactive oxygen species (ROS) and nitric oxide (NO) release from cells[1].
Hydroxytanshinone
Hydroxytanshinone is an abietane diterpenoid. Hydroxytanshinone is a natural product found in Salvia przewalskii and Salvia sclarea with data available. Minor constituent of Salvia sclarea (clary sage). Hydroxytanshinone is found in tea, alcoholic beverages, and herbs and spices. Hydroxytanshinone is found in alcoholic beverages. Hydroxytanshinone is a minor constituent of Salvia sclarea (clary sage).
Desloratadine
Desloratadine is a second generation, tricyclic antihistamine that which has a selective and peripheral H1-antagonist action. It is the active descarboethoxy metabolite of loratidine (a second generation histamine). Desloratidine has a long-lasting effect and does not cause drowsiness because it does not readily enter the central nervous system. R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist Desloratadine (Sch34117) is the orally active major metabolite of the nonsedating H1-antihistamine Loratadine. Desloratadine is a selective H1-receptor antagonist that has anti-allergic and anti-inflammatory activities[1][2]. Desloratadine (Sch34117) is the orally active major metabolite of the nonsedating H1-antihistamine Loratadine. Desloratadine is a selective H1-receptor antagonist that has anti-allergic and anti-inflammatory activities[1][2].
N-Desmethylcitalopram
N-Desmethylcitalopram is only found in individuals that have used or taken Citalopram.N-Desmethylcitalopram is a metabolite of Citalopram. N-desmethylcitalopram belongs to the family of Phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
Glutamyltyrosine
Glutamyltyrosine is a dipeptide composed of glutamate and tyrosine, and is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Glutamyltyrosine is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. Glutamyltyrosine, also known as alpha-glu-tyr or E-Y, is a member of the class of compounds known as dipeptides. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Glutamyltyrosine is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Glutamyltyrosine can be found in soy bean, which makes glutamyltyrosine a potential biomarker for the consumption of this food product. Glutamyltyrosine can be found primarily in feces.
Bifonazole
Bifonazole is only found in individuals that have used or taken this drug. It is an azole antifungal drug. [Wikipedia]Bifonazole works by inhibiting the production of a substance called ergosterol, which is an essential component of fungal cell membranes.It acts to destabilize the fungal cyctochrome p450 51 enzyme (also known as Lanosterol 14-alpha demethylase). This is vital in the cell membrance structure of the fungus. Its inhibition leads to cell lysis. The disruption in production of ergosterol disrupts the cell membrane and causes holes to appear. The cell membranes of fungi are vital for their survival. They keep unwanted substances from entering the cells and stop the contents of the cells from leaking out. As bifonazole causes holes to appear in the cell membranes, essential constituents of the fungal cells can leak out. This kills the fungi. D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use > D01AC - Imidazole and triazole derivatives D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent
Gamma-glutamyltyrosine
gamma-Glutamyltyrosine is a dipeptide composed of gamma-glutamate and tyrosine, and is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. gamma-Glutamyltyrosine is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. γ-Glu-Tyr, a competitive inhibitor of dipeptidyl peptidase-IV (DPP-IV) (IC50=6.77 mM), is a potentially functional component of the type 2 diabetes diet[1].
Artocarbene
Artocarbene is found in fruits. Artocarbene is a constituent of Artocarpus incisus (breadfruit)
Moracin N
Moracin N is found in fruits. Moracin N is a constituent of the leaves of Morus alba (white mulberry) (famine food). Constituent of the leaves of Morus alba (white mulberry) (famine food). Moracin N is found in mulberry and fruits.
2,3-Dehydrosalvipisone
2,3-Dehydrosalvipisone is found in alcoholic beverages. 2,3-Dehydrosalvipisone is a constituent of Salvia sclarea (clary sage). Constituent of Salvia sclarea (clary sage). 2,3-Dehydrosalvipisone is found in tea, alcoholic beverages, and herbs and spices.
Tyrosyl-Glutamate
Tyrosyl-Glutamate is a dipeptide composed of tyrosine and glutamate. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.
(1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one
N-(Dimethylamino)methylene-9-((2-hydroxy-1-(hydroxymethyl)ethoxy)methyl)guanine
C12H18N6O4 (310.13894680000004)
Acetyl chloride, (2,4-bis(1-methylbutyl)phenoxy)-
C18H27ClO2 (310.16994719999997)
Cl-amidine
C14H19ClN4O2 (310.11964639999997)
Delgocitinib
EMycin E
Lersivirine
C471 - Enzyme Inhibitor > C1589 - Reverse Transcriptase Inhibitor > C97453 - Non-nucleoside Reverse Transcriptase Inhibitor C254 - Anti-Infective Agent > C281 - Antiviral Agent
Porphycene
3-(2,4-Dimethyl-5-(2-oxo-1,2-dihydroindol-3-ylidenemethyl)-1H-pyrrol-3-yl)propionic acid
D004791 - Enzyme Inhibitors > D047428 - Protein Kinase Inhibitors
Tanshinone IIb
Valine-betaxanthin
Przewaquinone A
Przewaquinone A is a natural product found in Salvia densiflora, Salvia miltiorrhiza, and other organisms with data available.
7,4-Dihydroxy-3-prenylflavan
(S)-2-(4-Hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)chroman-7-ol is a natural product found in Broussonetia papyrifera with data available.
Spiranthol A
Spiranthol A is a natural product found in Spiranthes sinensis and Spiranthes vernalis with data available.
3-Ethyl-1,3-ethano-1,3-propanospiro[1H-indole-2(3H),2-piperidine]-9,10-dione
Obolactone
A pyranone isolated from the trunk barks of Cryptocarya obovata and has been shown to exhibit cytotoxicity against the KB cell line.
6-Hydroxy-2-(2-phenylethyl)-chromone6-Me ether3-methoxy
3-O-alpha-L-Rhamnopyranosyl-L-rhamnose|alpha-Pyranose-form-3-O-alpha-L-Rhamnopyranosyl-L-rhamnose
Emycin E
D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D005765 - Gastrointestinal Agents
1-Ketoaethiopinone
1-Ketoaethiopinone is a natural product found in Salvia montbretii, Salvia candidissima, and other organisms with data available.
1,2-Dihydro-(Z,Z)-1,14-Diisothiocyanato-1,13-tetradecadiene
12-Oxa-9,20-cyclo-9,10-secoabieta-1,5,8,10(20),13-pentene-3,7,11-trione
(E)-cinnamyl (E)-isoferulate|(E)-cinnamyl-(E)-isoferulate|cinnamyl isoferulate
2,3-dihydroxy-2-(2-hydroxy-4-methyl-5-methoxyphenyl)propyl tiglate
3-(methoxycarbonyl)-2,4-diphenylcyclobutanecarboxylic acid
2-(4-Hydroxyphenyl)-6-(1,1-dimethylallyl)-3,4-dihydro-2H-1-benzopyran-7-ol
Isobutyric acid 2-hydroxy-2-[2-hydroxy-4-(acetoxymethyl)phenyl]propyl ester
2-(2-hydroxy-4-methoxyphenyl)-7-methoxy-5-(E)-propenylbenzofuran|Toltecol
19-hydroxy-7-oxo-18(4->3)abeo-abieta-3,8,11,13-tetraen-18-oic acid
1beta,4alpha-dihydroxy-2alpha,3alpha-epoxy-8beta-methoxy-eudesma-7(11)-en-8alpha,12-olide
1-deoxy-1-<(S)-2-(3-pyridyl)-1-pyrrolidinyl>-beta-D-fructopyranose|1-deoxy-1-[(S)-2-(3-pyridyl)-1-pyrrolidinyl]-beta-D-fructopyranose
3alpha-Hydroxytanshinone IIA|3??-Hydroxytanshinone IIA
Me glycoside-alpha-Pyranose-4-O-alpha-L-Rhamnopyranosyl-D-xylose
2,4-dihydroxy-3-(gamma,gamma-dimethylallyl)dihydrochalcone|eriochalcone B|erioschalcone B
3-(Acetyloxy)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)propyl 2-methylpropanoate #
2-prenyl-3,4-dihydroxy-5-methoxystilbene|3,4-dihydroxy-5-methoxy-2-prenylstilbene|5-Me ether-3,4,5-Trihydroxy-2-prenylstilbene
Anolignan A
A lignan that consists of buta-1,3-diene substituted by a 2,4-dihydroxybenzyl group at position 2 and a 1,3-benzodioxol-5-ylmethyl group at position 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme.
(-)-14-decarbomethoxy-vincapusine|(-)-16-decarbomethoxyvincapusine
(2,3-trans-3,4-trans)-3,4-Dimethoxy-(2,3:7,8)-furanoflavan
fusarentin 4,5-dimethyl ether|fusarentin 6,7-dimethyl ether|Fusarentin-dimethylether
9-Tigloyl,2-Me ether-p-Mentha-1,3,5-triene-2,5,8,9,10-pentol
1-(1-2-S-Nornicotino)-1-deoxy-beta-D-fructofuranose
5-hydroxy-6-(1,1-dimethylallyl)oroselone|Hortiolon
10beta-methoxy-1alpha,11beta,13-tetrahydrolactucin
N(a)-demethylaccedine|N-Demethyl-16-epi-accedin|N-demethyl-16-epi-accedine|sarpagane-3,17-diol
1,4-Naphthalenedione,2-(3,7-dimethyl-2,6-octadien-1-yl)-3-hydroxy-
3-Methyl-6-hydroxy-8-(beta-hydroxyphenethyl)-2,5-dihydro-1-benzooxepin-5-one
5-methoxy-6,8,8-trimethyl-2-phenylchromene-4,7-dione|5-methoxydasytrichone|5-methoxydesmosdomutin
(4Z,5R)-4-ethylidene-3,4,6,7-tetrahydro-10-methoxy-6-methylidene-2,5-ethanoazocino[4,3-b]indol-5(1H)-ol|15alpha-hydroxy-10-methoxyapparicine
(4E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-hepta-4,6-dien-3-one|1-(4-hydroxyphenyl)-7-(3,4-dihydroxyphenyl)-hepta-(4E,6E)-4,6-dien-3-one
(E)-2-methylbut-2-ene-1,4-diyl dibenzoate|uvaridacane A
3-(2-Phenyl-2-oxoethyl)-4-(3-methyl-2-butenyl)-5-methoxyphenol
(E)-3,5-dimethoxy-4-[6-(prop-1-enyl)benzofuran-2-yl]phenol
2,2?-oxybis (4-allyl-1-methoxybenzene)|biseugenol B
(8S,9R)-9-Hydroxy-1H-cinchonan-2-on(?)|(8S,9R)-9-hydroxy-1H-cinchonan-2-one(?)
7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one
3-ethyl-8-methyl-2,3-dihydro-1h-cyclopenta[a]chrysene
(-)-Wieland-Gumlich aldehyde|(17R)-Wieland-Gumich aldehyde|(17R,19E)-17,18-epoxy-cur-19-en-17-ol|17,18-epoxy-cur-19-en-17-ol|Desacetyl-diabolin|Desacetyldiabolin|Desacetylhenningsamin = Wieland-Gumlich-Aldehyd|Wieland - Gumlich aldehyde|Wieland-Gumich aldehyde|Wieland-Gumlich aldehyde|Wieland-Gumlich-Aldehyd
4,5,6a,7,7a,11a-hexahydro-3,8,8-trimethyl-6a,11a-(epoxymethano)phenanthro(10,1-bc)pyran-9(8H)-one|4,5,6a,7,7a,11a-hexahydro-3,8,8-trimethyl-6a,11a-(epoxymethano)phenanthro<10,1-bc>pyran-9(8H)-one|7,16:7,20-Diepoxy-1,8,11,13-cleistanthatetraen-3-one
(E)-5-(6-hydroxybenzofuran-2-yl)-4-(3-methylbut-1-enyl)benzene-1,3-diol
4,5-dimethoxy-2,7-cyclolign-7-en-4-ol|pycnanthulignene A
Me glycoside-alpha-Pyranose-2-O-alpha-Rhamnopyranosyl-L-arabinose|My glycoside-beta-Pyranose-2-O-alpha-Rhamnopyranosyl-L-arabinose
Digilanidobiose|O4-beta-D-glucopyranosyl-D-ribo-2,6-dideoxy-hexose|O4-beta-D-Glucopyranosyl-D-ribo-2,6-didesoxy-hexose
2-(2-hydroxy- 4,6-dimethoxyphenyl)-5-[(E)-propenyl]benzofuran|2-(2-hydroxy-4,6-dimethoxyphenyl)-5-(E)-propenylbenzofuran|2-(4,6-dimethoxyphenyl-2-hydroxyphenyl)-5-(E)-propenylbenzofuran
N-(1-hydroxy-5-oxocyclopent-1-enyl)-7-(3-aminophenyl)hepta-2,4,6-trienamide
4-(3-hydroxybutanoyl)-2-[(1E,3E)-5-hydroxyhexa-1,3-dien-1-yl]-5-methoxy-2-methylfuran-3(2H)-one|penicilliol B
6-Me ether,7-methoxy-6-Hydroxy-2-(2-phenylethyl)-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 6-methoxy-2-(2-(4-methoxyphenyl)ethyl)-
N-[1-(Aminocarbonyl)-4-[(2-chloro-1-iminoethyl)amino]butyl]-benzamide
C14H19ClN4O2 (310.11964639999997)
Tanshinone IIA anhydride
TTE-50
(S)-6-(Hydroxymethyl)-1,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione is a natural product found in Salvia miltiorrhiza with data available. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D006401 - Hematologic Agents > D000925 - Anticoagulants D000893 - Anti-Inflammatory Agents D000890 - Anti-Infective Agents D000970 - Antineoplastic Agents D018501 - Antirheumatic Agents
Sinapine
[C16H24NO5]+ (310.16543939999997)
Acquisition and generation of the data is financially supported by the Max-Planck-Society IPB_RECORD: 2601; CONFIDENCE confident structure Sinapine is an alkaloid isolated from seeds of the cruciferous species. Sinapine exhibits anti-inflammatory, anti-oxidant, anti-tumor, anti-angiogenic and radio-protective effects. Sinapine is also an acetylcholinesterase (AChE) inhibitor and can be used for the research of Alzheimer’s disease, ataxia, myasthenia gravis, and Parkinson’s disease[1][2][3][4]. Sinapine is an alkaloid isolated from seeds of the cruciferous species. Sinapine exhibits anti-inflammatory, anti-oxidant, anti-tumor, anti-angiogenic and radio-protective effects. Sinapine is also an acetylcholinesterase (AChE) inhibitor and can be used for the research of Alzheimer’s disease, ataxia, myasthenia gravis, and Parkinson’s disease[1][2][3][4].
gamma-Glutamyltyrosine
γ-Glu-Tyr, a competitive inhibitor of dipeptidyl peptidase-IV (DPP-IV) (IC50=6.77 mM), is a potentially functional component of the type 2 diabetes diet[1].
bifonazole
D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use > D01AC - Imidazole and triazole derivatives D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent
Avobenzone
D020011 - Protective Agents > D011837 - Radiation-Protective Agents > D013473 - Sunscreening Agents C1892 - Chemopreventive Agent > C851 - Sunscreen D003879 - Dermatologic Agents D003358 - Cosmetics
Desloratadine
Loratadine in which the ethoxycarbonyl group attached to the piperidine ring is replaced by hydrogen. The major metabolite of loratidine, desloratadine is an antihistamine which is used for the symptomatic relief of allergic conditions including rhinitis and chronic urticaria. It does not readily enter the central nervous system, so does not cause drowsiness. R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist CONFIDENCE standard compound; INTERNAL_ID 2704 CONFIDENCE standard compound; INTERNAL_ID 8597 Desloratadine (Sch34117) is the orally active major metabolite of the nonsedating H1-antihistamine Loratadine. Desloratadine is a selective H1-receptor antagonist that has anti-allergic and anti-inflammatory activities[1][2]. Desloratadine (Sch34117) is the orally active major metabolite of the nonsedating H1-antihistamine Loratadine. Desloratadine is a selective H1-receptor antagonist that has anti-allergic and anti-inflammatory activities[1][2].
1,7,8-trihydroxy-3-methyl-2,3,4,7-tetrahydro-1H-benzo[a]anthracen-12-one
(4R)-4-ethenyl-4,10-dimethyl-2-(2-methylprop-1-enyl)-2,3-dihydropyrano[3,2-c]chromen-5-one
3-methoxy-1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropan-1-one
(2-hydroxy-3,6-diphenylcyclohexyl) acetate
(2-hydroxy-3,6-diphenylcyclohexyl) acetate
Bifonazol
D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use > D01AC - Imidazole and triazole derivatives D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent CONFIDENCE standard compound; INTERNAL_ID 2510 CONFIDENCE standard compound; INTERNAL_ID 8491
gamma-Glu-tyr
A dipeptide composed of L-glutamic acid and L-tyrosine joined by a peptide linkage.
1,7,8-trihydroxy-3-methyl-2,3,4,7-tetrahydro-1H-benzo[a]anthracen-12-one
Michepressine
Origin: Plant; SubCategory_DNP: Alkaloids derived from anthranilic acid, Quinoline alkaloids
(4R)-4-ethenyl-4,10-dimethyl-2-(2-methylprop-1-enyl)-2,3-dihydropyrano[3,2-c]chromen-5-one [IIN-based on: CCMSLIB00000846008]
(4R)-4-ethenyl-4,10-dimethyl-2-(2-methylprop-1-enyl)-2,3-dihydropyrano[3,2-c]chromen-5-one [IIN-based: Match]
1,7,8-trihydroxy-3-methyl-2,3,4,7-tetrahydro-1H-benzo[a]anthracen-12-one [IIN-based on: CCMSLIB00000845261]
1,7,8-trihydroxy-3-methyl-2,3,4,7-tetrahydro-1H-benzo[a]anthracen-12-one [IIN-based: Match]
1,7,8-trihydroxy-3-methyl-2,3,4,7-tetrahydro-1H-benzo[a]anthracen-12-one_major
3-O-Benzyl-4,5-O-(1-methylethyldiene)-b-D-fructopyranose
Moracin C
Moracin C, a natural product, is an anti-inflammatory agent. Moracin C inhibits LPS-activated reactive oxygen species (ROS) and nitric oxide (NO) release from cells[1]. Moracin C, a natural product, is an anti-inflammatory agent. Moracin C inhibits LPS-activated reactive oxygen species (ROS) and nitric oxide (NO) release from cells[1].
Hydroxytanshinone
2,3-Dehydrosalvipisone
1,7,8-Trihydroxy-3-methyl-2,3,4,7-tetrahydro-12(1H)-tetraphenone
(E)-but-2-enedioic acid,2-methyloxirane,oxirane,propane-1,2,3-triol
6,6,12,12-tetramethyl-6,12-dihydroindeno[1,2-b]fluorene
(S)-N-((1S,2S)-2-HYDROXY-1,2-DIPHENYLETHYL)PYRROLIDINE-2-CARBOXAMIDE
2,5-di(dodecan-2-yl)benzene-1,4-diol
C20H16F2O (310.11691499999995)
ethyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
C15H20BClO4 (310.11431000000005)
TERT-BUTYL 4-(5-FORMYL-4-METHYLTHIAZOL-2-YL)PIPERIDINE-1-CARBOXYLATE
1-(anthracen-9-ylmethyl)-3-methyl-1,2-dihydroimidazol-1-ium,chloride
2,6-Bis(4-fluorobenzylidene)cyclohexanone
C20H16F2O (310.11691499999995)
(4-NITRO-[1,1-BIPHENYL]-4-YL)(PIPERIDIN-1-YL)METHANONE
(3-NITRO-[1,1-BIPHENYL]-4-YL)(PIPERIDIN-1-YL)METHANONE
3-CYCLOPENTYL-2-(4-METHANESULFONYL-PHENYL)-PROPIONIC ACID METHYL ESTER
C16H22O4S (310.12387320000005)
3-pyridylamine, n-(1-methylethyl)-2-(1-piperazinyl)-,dihydrochloride monohydrate
C12H24Cl2N4O (310.13270739999996)
1,2-Benzenedicarboperoxoicacid, 1,2-bis(1,1-dimethylethyl) ester
[2-(2,4-dimethoxy-phenyl)-2-hydroxyimino-ethyl]-carbamic acid tert-butyl ester
Butanedioic acid,2-(diethoxyphosphinyl)-, 1,4-diethyl ester
1-ETHYL-3-METHYLIMIDAZOLIUM 2-(2-METHOXYETHOXY)ETHYL SULFATE
1-(Trimethylsiloxy)-2-methoxy-4-(1-trimethylsiloxyethenyl)-benzene
[2-(3,4-dimethoxy-phenyl)-2-hydroxyimino-ethyl]-carbamic acid tert-butyl ester
tert-butyl 3-phenyl-3,4-dihydro-2H-quinoxaline-1-carboxylate
3-(4-Methoxyphenyl)-2-oxo-4-phenylcyclobutyl acetate
2-(3-CHLORO-5-ISOBUTOXYPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE
2-(3-BUTOXY-5-CHLOROPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE
1H-Pyrrolo[2,3-b]pyridine, 4,5-difluoro-1-[tris(1-methylethyl)silyl]-
2-(BIPHENYL-4-CARBONYL)-3-OXO-BUTYRICACIDETHYLESTER
N-Benzyl-1-[6-(2,4-difluorophenyl)-2-pyridyl]MethanaMine
C19H16F2N2 (310.12814799999995)
3-(4-butylphenyl)-2-sulfanylidene-1H-quinazolin-4-one
C18H18N2OS (310.11397780000004)
Methyltris(trimethylsiloxy)silane
C10H30O3Si4 (310.12719500000003)
8-BENZYLOXY-2-METHYL-IMIDAZO[1,2-A]PYRIDINE-3-CARBOXYLIC ACID ETHYL ESTER
10-[(1,3-dimethylpyrrolidin-3-yl)methyl]phenothiazine
(R)-Ethyl 2-amino-6-((tert-butoxycarbonyl)amino)hexanoate hydrochloride
4-(Hydroxymethyl)-1,2-O-isopropylidene-3-O-benzyl-a-D-erythro-pentofuranose
1-CYCLOHEXYL-2-(3-FURANYL)-1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID
6-[bis(tert-butoxycarbonyl)amino]-4-aminopyrimidine
ethyl 3-[2-ethoxy-1-(3-methylphenyl)-2-oxoethyl]sulfanylpropanoate
C16H22O4S (310.12387320000005)
(1S,2R,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
3-O-Benzyl-4-C-hydroxymethyl-1,2-O-isopropylidene-alpha-D-ribofuranose
[2,4-bis(1,1-dimethylpropyl)phenoxy]acetyl chloride
C18H27ClO2 (310.16994719999997)
Orantinib
C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C1967 - Tyrosine Kinase Inhibitor D004791 - Enzyme Inhibitors > D047428 - Protein Kinase Inhibitors
Trepibutone
A - Alimentary tract and metabolism > A03 - Drugs for functional gastrointestinal disorders > A03A - Drugs for functional gastrointestinal disorders C78272 - Agent Affecting Nervous System > C29698 - Antispasmodic Agent
ethyl 3-(2-ethoxy-2-oxo-1-o-tolylethylthio)propanoate
C16H22O4S (310.12387320000005)
ethyl 3-(2-ethoxy-2-oxo-1-p-tolylethylthio)propanoate
C16H22O4S (310.12387320000005)
5-(6-Hydroxybenzofuran-2-yl)-2-(3-methylbut-1-enyl)benzene-1,3-diol
(2S,4R)-N,N-dibenzyl-4-hydroxypyrrolidine-2-carboxamide
9-(BENZYLOXY)-3-(2-HYDROXYETHYL)-2-METHYL-4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE
(3-acetylphenyl) 2-[4-(2-methylpropyl)phenyl]acetate
Phosphoric acidmono-N-dodecyl estersodium salt
C12H25Na2O4P (310.12857800000006)
Talabostat mesylate
C10H23BN2O6S (310.13698080000006)
C471 - Enzyme Inhibitor > C783 - Protease Inhibitor
2-(4-(ISOPROPYLSULFONYL)PHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE
2-(Dibenzo[b,d]thiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
10-Chloro-11-(4-piperidinylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
7-Chloro-11-(4-piperidinylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
beta-(4,4-Difluoro-1-piperidinyl)-2-(trifluoromethyl)-5-pyrimidineethanamine
C12H15F5N4 (310.12168099999997)
(3-BOC-AMINO-PIPERIDIN-1-YL)-FURAN-2-YL-ACETICACID
4-[CARBOXY-(4-METHOXY-PHENYL)-METHYL]-PIPERAZINE-1-CARBOXYLICACIDTERT-BUTYLESTERHYDROCHLORIDE
Butanedioic acid,2-(diphenylmethylene)-, 1-ethyl ester
2,8-Diazaspiro[4.5]decan-1-one, 2-[(4-methoxyphenyl)methyl]-, hydrochloride (1:1)
Delgocitinib
C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C1967 - Tyrosine Kinase Inhibitor
1,7-Bis(4-hydroxyphenyl)-3-hydroxy-1,3-heptadien-5-one
(1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one
isotanshinone iib
A diterpenoid that is 1,2,3,4-tetrahydrophenanthro[3,2-b]furan-7,11-dione substituted by a hydroxymethyl group at position 4 and methyl groups at positions 4 and 8 respectively. Isolated from Salvia miltiorrhiza, it exhibits platelet aggregation inhibitory activity.
(4E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one
N-[2-furanyl-(8-hydroxy-7-quinolinyl)methyl]-2-methylpropanamide
N-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyphenyl)-2-methylpropanamide
6-Methoxy-4-methyl-2-[(2-methylphenyl)methylthio]quinazoline
C18H18N2OS (310.11397780000004)
4-Hydroxy-3-nitrophenylacetyl-epsilon-aminocaproic acid
2,2,5,5-Tetramethyl-3,4-diphenyl-2,5-dihydro-1,2,5-oxadisilole
5-[(2-Aminoethyl)amino]-6-fluoro-3-(1H-pyrrol-2-YL)benzo[CD]indol-2(1H)-one
C17H15FN4O (310.12298319999996)
(5s)-2-{[(1s)-1-(4-Fluorophenyl)ethyl]amino}-5-(1-Hydroxy-1-Methylethyl)-5-Methyl-1,3-Thiazol-4(5h)-One
1,3,4-Trihydroxy-5-(3-phenoxypropyl)-cyclohexane-1-carboxylic A cid
Trw3-(2-amino-3-hydroxy-propyl)-6-(N-cyclohexyl-hydrazino)octahydro-indol-7-OL
4-hydroxy-7-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one
4-hydroxy-3-[(1S)-3-hydroxy-1-phenylbutyl]chromen-2-one
Nafenopin
C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C154291 - Peroxisome Proliferator-Activated Receptor Agonist C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent > C98150 - Fibrate Antilipidemic Agent D009676 - Noxae > D002273 - Carcinogens > D020025 - Peroxisome Proliferators D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents D009676 - Noxae > D000963 - Antimetabolites Same as: D05102
Lersivirine
C471 - Enzyme Inhibitor > C1589 - Reverse Transcriptase Inhibitor > C97453 - Non-nucleoside Reverse Transcriptase Inhibitor C254 - Anti-Infective Agent > C281 - Antiviral Agent
2-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine
Sarpagine
An indole alkaloid that is sarpagan bearing hydroxy groups at positions 10 and 17.
(2S)-5-amino-5-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid
5-(Aminoiminomethyl)amino-5-deoxyadenosine
C10H16N9O3+ (310.13760460000003)
Biolf 143
C12H18N6O4 (310.13894680000004)
D000890 - Anti-Infective Agents > D000998 - Antiviral Agents
4-hydroxy-7-methyl-8-[(2Z)-4-methylpenta-2,4-dienyl]-3-propan-2-ylnaphthalene-1,2-dione
4-Amino-5-(2-amino-3-phenylpropanoyl)peroxy-5-oxopentanoic acid
2-[2-(Dimethylamino)ethoxy]-3-phenylpyrazino[1,2-a]pyrimidin-4-one
Fusarentin 6,7-dimethyl ether
A natural product found in Colletotrichum species.
1-(2-Methoxy-5-methylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
2-O-(alpha-L-rhamnopyranosyl)-alpha-L-rhamnopyranose
6-Amino-4-(2-methoxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
2-(2-oxo-1-benzo[cd]indolyl)-N-(2-oxolanylmethyl)acetamide
3-O-(alpha-D-rhamnopyranosyl)-alpha-D-rhamnopyranose
N-[2-(4-methoxyphenyl)-5-benzotriazolyl]butanamide
4-methoxy-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]phenol
4-[4-(Phenylmethyl)-1-piperazinyl]thieno[2,3-d]pyrimidine
C17H18N4S (310.12521080000005)
3-[(4-Methyl-benzoyl)-hydrazono]-N-pyridin-2-yl-butyramide
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methylbenzamide
C18H18N2OS (310.11397780000004)
(3s)-3-(4-Methoxybenzyl)-4-Methyl-3,4-Dihydro-1h-1,4-Benzodiazepine-2,5-Dione
3,4-dihydro-1H-isoquinolin-2-yl-(4-ethyl-5-thieno[3,2-b]pyrrolyl)methanone
C18H18N2OS (310.11397780000004)
N-cyclopentyl-3-[(4-methylphenyl)sulfonylamino]propanamide
7-Methyl-3-methyleneoctyl 4-methylbenzenesulfonate
5-[(Carbamimidoylthio)methyl]-2-(3-methylbutoxy)benzoic acid methyl ester
3-[1-(4-fluorophenyl)-5-isocyano-3H-isobenzofuran-1-yl]-N-methyl-1-propanamine
[(1S,2aS,8bS)-2-[(4-methoxyphenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol
N-hydroxy-1-[(4-methoxyphenyl)methyl]-5-methylindole-6-carboxamide
(2R,3R,4S)-1-(2-fluorobenzoyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
C18H15FN2O2 (310.11175019999996)
(2S,3R,4R)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile
C18H15FN2O2 (310.11175019999996)
(2R,3S,4S)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile
C18H15FN2O2 (310.11175019999996)
[(1S,2aR,8bR)-2-[(4-methoxyphenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol
3-(4-Tert-butylanilino)-2-(thiophene-3-carbonyl)prop-2-enenitrile
C18H18N2OS (310.11397780000004)
(2S,3R,4S)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile
C18H15FN2O2 (310.11175019999996)
(2S,3S,4R)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile
C18H15FN2O2 (310.11175019999996)
(2S,3S,4S)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile
C18H15FN2O2 (310.11175019999996)
(2R,3R,4R)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile
C18H15FN2O2 (310.11175019999996)
(2R,3S,4R)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile
C18H15FN2O2 (310.11175019999996)
[(1R,2aR,8bR)-2-[(4-methoxyphenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol
[(1R,2aS,8bS)-2-[(4-methoxyphenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol
N-[(10-methyl-9,10-dihydroacridin-9-yl)carbonyl]-beta-alanine
N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-cysteinamide
1-methyl-4-(10-oxo-9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)piperidinium
C19H20NOS+ (310.12655300000006)
(E)-N-ethyl-3-(furan-2-yl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enamide
5-Acetoxy-3-methoxy-2,6-dimethyl-(6R)-((2R)-2-methylbutyryloxy)-2,3-cyclohexadien-1-one
5-Acetoxy-3-methoxy-4,6-dimethyl-(6S)-((2R)-2-methylbutyryloxy)-2,4-cyclohexadien-1-one
4-(Pentamethyldisilanyl)phenyl(trimethylsilyl)methanol
Sinapine
C16H24NO5+ (310.16543939999997)
Sugar phosphate, also known as sinapoylcholine or sinapine, belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Sugar phosphate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Sugar phosphate can be found in a number of food items such as common sage, tea leaf willow, broccoli, and sweet bay, which makes sugar phosphate a potential biomarker for the consumption of these food products. Sugar phosphate exists in all living organisms, ranging from bacteria to humans. Sinapine (CAS: 18696-26-9), also known as sinapoylcholine, belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. Sinapine is an extremely weak basic (essentially neutral) compound (based on its pKa). Sinapine has been detected, but not quantified, in garden cress and horseradish. Sinapine is found in brassicas. It is a storage protein isolated from the seeds of Brassica napus (rape). This could make sinapine a potential biomarker for the consumption of these foods. Sinapine is an acylcholine in which the acyl group specified is sinapoyl. It has a role as a photosynthetic electron-transport chain inhibitor, an antioxidant and a plant metabolite. It is functionally related to a trans-sinapic acid. Sinapine is a natural product found in Alliaria petiolata, Isatis quadrialata, and other organisms with data available. An acylcholine in which the acyl group specified is sinapoyl. Sinapine is an alkaloid isolated from seeds of the cruciferous species. Sinapine exhibits anti-inflammatory, anti-oxidant, anti-tumor, anti-angiogenic and radio-protective effects. Sinapine is also an acetylcholinesterase (AChE) inhibitor and can be used for the research of Alzheimer’s disease, ataxia, myasthenia gravis, and Parkinson’s disease[1][2][3][4]. Sinapine is an alkaloid isolated from seeds of the cruciferous species. Sinapine exhibits anti-inflammatory, anti-oxidant, anti-tumor, anti-angiogenic and radio-protective effects. Sinapine is also an acetylcholinesterase (AChE) inhibitor and can be used for the research of Alzheimer’s disease, ataxia, myasthenia gravis, and Parkinson’s disease[1][2][3][4].
TSU-68 (SU6668, Orantinib)
D004791 - Enzyme Inhibitors > D047428 - Protein Kinase Inhibitors
7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4E-heptene-3-one
An enone that is 4E-heptene-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 7 and a phenyl group at position 1. Isolated from Alpinia officinarum, it exhibits antineoplastic activity.
caracurine VII
A monoterpenoid indole alkaloid with formula C19H22N2O2, isolated from several species of Strychnos.
mAChR antagonist 1
mAChR antagonist 1 (compound 4a) is a mAChR antagonist with Ki values of 255 nM, 121 nM, 158 nM, and 255 nM for M1, M3, M4, and M5 subtype, respectively[1].
ML254
C18H15FN2O2 (310.11175019999996)
ML254 is a potent mGlu5 potentiator, with EC50 and pEC50 of 9.3 nM and 8.03 nM for rat mGlu5, respectively. ML254 can be used for researching schizophrenia[1]. ML254 is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.