Exact Mass: 360.0593632
Exact Mass Matches: 360.0593632
Found 371 metabolites which its exact mass value is equals to given mass value 360.0593632,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Rosmarinic acid
Rosmarinic acid is an ester of caffeic acid and 3,4-dihydroxyphenyllactic acid. It is commonly found in species of the Boraginaceae and the subfamily Nepetoideae of the Lamiaceae. It is a red-orange powder that is slightly soluble in water, but well soluble is most organic solvents. Rosmarinic acid is one of the polyphenolic substances contained in culinary herbs such as perilla (Perilla frutescens L.), rosemary (Rosmarinus officinalis L.), sage (Salvia officinalis L.), mint (Mentha arvense L.), and basil (Ocimum basilicum L.). These herbs are commonly grown in the garden as kitchen herbs, and while used to add flavor in cooking, are also known to have several potent physiological effects (PMID: 12482446, 15120569). BioTransformer predicts that rosmarinic acid is a product of methylrosmarinic acid metabolism via a hydrolysis-of-carboxylic-acid-ester-pattern1 reaction occurring in humans and human gut microbiota and catalyzed by the liver carboxylesterase 1 (P23141) enzyme (PMID: 30612223). (R)-rosmarinic acid is a stereoisomer of rosmarinic acid having (R)-configuration. It has a role as a plant metabolite and a geroprotector. It is a conjugate acid of a (R)-rosmarinate. It is an enantiomer of a (S)-rosmarinic acid. Rosmarinic acid is a natural product found in Dimetia scandens, Scrophularia scorodonia, and other organisms with data available. See also: Rosemary Oil (part of); Comfrey Root (part of); Holy basil leaf (part of) ... View More ... D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D015842 - Serine Proteinase Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors Isolated from rosemary, mint, sage, thyme, lemon balm and other plants D002491 - Central Nervous System Agents > D000700 - Analgesics A stereoisomer of rosmarinic acid having (R)-configuration. D020011 - Protective Agents > D000975 - Antioxidants D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Acquisition and generation of the data is financially supported in part by CREST/JST. Rosmarinic acid is a widespread phenolic ester compound in the plants. Rosmarinic acid inhibits MAO-A, MAO-B and COMT enzymes with IC50s of 50.1, 184.6 and 26.7 μM, respectively. Rosmarinic acid is a widespread phenolic ester compound in the plants. Rosmarinic acid inhibits MAO-A, MAO-B and COMT enzymes with IC50s of 50.1, 184.6 and 26.7 μM, respectively.
Irigenin
Irigenin, also known as 5,7,3-trihydroxy-6,4,5-trimethoxyisoflavone, is a member of the class of compounds known as 3-hydroxy,4-methoxyisoflavonoids. 3-hydroxy,4-methoxyisoflavonoids are isoflavonoids carrying a methoxy group attached to the C4 atom, as well as a hydroxyl group at the C3-position of the isoflavonoid backbone. Thus, irigenin is considered to be a flavonoid lipid molecule. Irigenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Irigenin can be synthesized from isoflavone. Irigenin can also be synthesized into iridin. Irigenin can be found in lima bean, which makes irigenin a potential biomarker for the consumption of this food product. Irigenin is an O-methylated isoflavone, a type of flavonoid. It can be isolated from the rhizomes of the leopard lily (Belamcanda chinensis), and Iris kemaonensis . Irigenin is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3 and methoxy groups at positions 6, 4 and 5 respectively. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 4-methoxyisoflavones. It is functionally related to an isoflavone. Irigenin is a natural product found in Iris milesii, Iris tectorum, and other organisms with data available. Irigenin is a is a lead compound, and mediates its anti-metastatic effect by specifically and selectively blocking α9β1 and α4β1 integrins binding sites on C-C loop of Extra Domain A (EDA). Irigenin shows anti-cancer properties. It sensitizes TRAIL-induced apoptosis via enhancing pro-apoptotic molecules in gastric cancer cells[1]. Irigenin is a is a lead compound, and mediates its anti-metastatic effect by specifically and selectively blocking α9β1 and α4β1 integrins binding sites on C-C loop of Extra Domain A (EDA). Irigenin shows anti-cancer properties. It sensitizes TRAIL-induced apoptosis via enhancing pro-apoptotic molecules in gastric cancer cells[1].
chrysoplenol D
3,4,5-trihydroxy-3,6,7-trimethoxyflavone is a trimethoxyflavone that is the 3,6,7-trimethyl ether derivative of quercetagetin. It has a role as an antineoplastic agent and a metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It is functionally related to a quercetagetin. Chrysosplenol D is a natural product found in Psiadia viscosa, Chrysosplenium oppositifolium, and other organisms with data available. See also: Vitex negundo fruit (part of). Chrysosplenol D is a methoxy flavonoid that induces ERK1/2-mediated apoptosis in triple negative human breast cancer cells. Chrysosplenol D also exhibits anti-inflammatory and moderate antitrypanosomal activities[1][2][3][4]. Chrysosplenol D is a methoxy flavonoid that induces ERK1/2-mediated apoptosis in triple negative human breast cancer cells. Chrysosplenol D also exhibits anti-inflammatory and moderate antitrypanosomal activities[1][2][3][4].
Pyraclofos
D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
Acerosin
Acerosin is found in citrus. Acerosin is isolated from fruit peel of mandarin orange (Citrus reticulata
Chrysosplenol
Chrysosplenol, also known as quercetagetin 3,7,3-trimethyl ether or 4,5,6-trihydroxy-3,3,7-trimethoxyflavone, is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, chrysosplenol is considered to be a flavonoid lipid molecule. Chrysosplenol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Chrysosplenol can be found in german camomile, which makes chrysosplenol a potential biomarker for the consumption of this food product.
Oxyanin A
A trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 2 and 5 and methoxy groups at positions 3, 7 and 4 respectively.
Majoranin
Majoranin, also known as 5,6,4-trihydroxy-7,8,3-trimethoxyflavone or mucroflavone b, is a member of the class of compounds known as 8-o-methylated flavonoids. 8-o-methylated flavonoids are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, majoranin is considered to be a flavonoid lipid molecule. Majoranin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Majoranin can be found in a number of food items such as peppermint, herbs and spices, mentha (mint), and fats and oils, which makes majoranin a potential biomarker for the consumption of these food products. Majoranin is found in common thyme. Majoranin is isolated from Majorana hortensis (sweet majoram), and Thymus vulgaris (thyme).
Arcapillin
A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 2, 4 and 5 and methoxy groups at positions 5, 6 and 7 respectively.
Versiconol
A polyphenol that is 9,10-anthraquinone substituted at positions 1, 3, 6 and 8 by hydroxy groups and at position 2 by a 1,4-dihydroxybutan-2-yl group.
2-(3-Benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole
VAS2870 is a NADPH oxidase (NOX) inhibitor.
Rosmarinic acid
The (S)-stereoisomer of rosmarinic acid. The 1-carboxy-2-(2,4-dihydroxyphenyl)ethyl ester of trans-caffeic acid. Annotation level-1 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.731 Rosmarinic acid is a widespread phenolic ester compound in the plants. Rosmarinic acid inhibits MAO-A, MAO-B and COMT enzymes with IC50s of 50.1, 184.6 and 26.7 μM, respectively. Rosmarinic acid is a widespread phenolic ester compound in the plants. Rosmarinic acid inhibits MAO-A, MAO-B and COMT enzymes with IC50s of 50.1, 184.6 and 26.7 μM, respectively.
Jaceidin
Jaceidin is an ether and a member of flavonoids. Jaceidin is a natural product found in Centaurea bracteata, Pentanema britannicum, and other organisms with data available. Jaceidin is found in fruits. Jaceidin is found in buds of Prunus avium (wild cherry). Found in buds of Prunus avium (wild cherry)
Sudachitin
Isolated from Citrus subspecies and peppermint Mentha piperita. Sudachitin is found in peppermint and citrus. Sudachitin is found in citrus. Sudachitin is isolated from Citrus species and peppermint Mentha piperita.
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone
3,5,6-Trihydroxy-3,4,7-trimethoxyflavone is found in citrus. 3,5,6-Trihydroxy-3,4,7-trimethoxyflavone is a constituent of fingered citron fruits (Citrus medica). Constituent of fingered citron fruits (Citrus medica). 3,5,6-Trihydroxy-3,4,7-trimethoxyflavone is found in citrus.
6'-Methoxypolygoacetophenoside
6-Methoxypolygoacetophenoside is a constituent of Crocus sativus (saffron) Constituent of Crocus sativus (saffron)
Sideritiflavone
Isolated from Mentha piperita. Sideritiflavone is found in spearmint, peppermint, and herbs and spices. Sideritiflavone is found in herbs and spices. Sideritiflavone is isolated from Mentha piperita.
Agamanone
Agamanone is found in green vegetables. Agamanone is isolated from the famine food Agave americana. Isolated from the famine food Agave americana. Agamanone is found in green vegetables.
3-Methoxy-4-hydroxyphenylglycol glucuronide
3-Methoxy-4-hydroxyphenylglycol (HMPG) glucuronide is the main form of HMPG in human urine. HMPG is a major metabolite of norepinephrine that is found in urine and cerebrospinal fluid (CSF). It has been determined that 25-50\\% of it is derived from brain norepinephrine. The conjugated form is reported to be derived mainly from the metabolism of systemic norepinephrine. (PMID 528605) [HMDB] 3-Methoxy-4-hydroxyphenylglycol (HMPG) glucuronide is the main form of HMPG in human urine. HMPG is a major metabolite of norepinephrine that is found in urine and cerebrospinal fluid (CSF). It has been determined that 25-50\\% of it is derived from brain norepinephrine. The conjugated form is reported to be derived mainly from the metabolism of systemic norepinephrine. (PMID 528605).
3,5,8-Trihydroxy-3',4',7-trimethoxyflavone
3,5,8-Trihydroxy-3,4,7-trimethoxyflavone is found in citrus. 3,5,8-Trihydroxy-3,4,7-trimethoxyflavone is a constituent of citron peel (Citrus medica). Constituent of citron peel (Citrus medica). 3,4,7-Trimethylgossypetin is found in citrus.
4-Methylgallic acid 3-glucuronide
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid
4-(4-Fluorophenyl)-2-(4-nitrophenyl)-5-(4-pyridyl)-1H-imidazole
4-Hydroxy-3-(2'-hydroxy-[1,1'-biphenyl]-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile
C20H12N2O3S (360.0568602000001)
Cambinol
3-(3-Fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
C19H17FO4S (360.08315340000007)
fructose-6-phosphate pyruvate
C9H13O13P (360.00937780000004)
Ritipenem acetoxymethyl ester
Glucoputranjivin
Glucoputranjivin is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucoputranjivin is soluble (in water) and an extremely strong acidic compound (based on its pKa). Glucoputranjivin can be found in a number of food items such as wasabi, white mustard, chinese mustard, and horseradish, which makes glucoputranjivin a potential biomarker for the consumption of these food products.
Glucosyringic acid
Glucosyringic acid, also known as glucosyringate, is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Glucosyringic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Glucosyringic acid can be found in fennel, which makes glucosyringic acid a potential biomarker for the consumption of this food product.
Isothymonin
Isothymonin is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, isothymonin is considered to be a flavonoid lipid molecule. Isothymonin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Isothymonin can be found in common thyme and spearmint, which makes isothymonin a potential biomarker for the consumption of these food products.
5,7,3-rihydroxy-6,4,5-rimethoxyflavone
5,7,3-Trihydroxy-6,4,5-trimethoxyflavone is a natural product found in Eupatorium capillifolium, Artemisia kurramensis, and other organisms with data available. 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavone is a methylated flavones from Artemisia frigida. 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavone is a methylated flavones from Artemisia frigida.
Latinone
Latinone is a natural product found in Dalbergia cochinchinensis and Dalbergia latifolia with data available.
6a,12a-Dihydro-6,9,11-trihydroxy-2,3-dimethoxy-[1]benzopyrano[3,4-b][1]benzopyran-12(6H)-one
Soforanarin B,6,4,5-Trihydroxy-5,7,3-trimethoxyisoflavone
6-Methoxytricin
6-Methoxytricin is a natural product found in Conoclinium coelestinum, Eupatorium capillifolium, and other organisms with data available.
5,7,3-Trihydroxy-6,4,5-trimethoxyflavone
5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavone is a methylated flavones from Artemisia frigida. 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavone is a methylated flavones from Artemisia frigida.
5,7,3-Trihydroxy-2,4,5-trimethoxyflavone
Chrysosplenol D
Chrysosplenol D is a methoxy flavonoid that induces ERK1/2-mediated apoptosis in triple negative human breast cancer cells. Chrysosplenol D also exhibits anti-inflammatory and moderate antitrypanosomal activities[1][2][3][4]. Chrysosplenol D is a methoxy flavonoid that induces ERK1/2-mediated apoptosis in triple negative human breast cancer cells. Chrysosplenol D also exhibits anti-inflammatory and moderate antitrypanosomal activities[1][2][3][4].
Centaureidin
A trihydroxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6 and 4 have been replaced by methoxy groups. It has been isolated from Eremophila mitchellii and Athroisma proteiforme.
3,7,8-Trimethylgossypetin
Gossypetin 3,8,3-trimethyl ether
Myricetin 3,7,4-trimethyl ether
Myricetin 3,7,3-trimethyl ether
5,3,5-Trihydroxy-6,7,4-trimethoxyflavone
5,7,4-Trihydroxy-2,3,5-trimethoxyflavone
7,4,5-Trihydroxy-3,5,3-trimethoxyflavone
Acerosin
A trihydroxyflavone that is 5,7,3-trihydroxyflavone with methoxy substituents at positions 6, 8 and 4 respectively.
Chrysosplenol C
A trimethoxyflavone that is the 3,7,3-trimethyl ether derivative of quercetagetin.
Thymonin
A trimethoxyflavone that is flavone substituted by methoxy groups at positions 7, 8 and 3 and hydroxy groups at positions 5, 6 and 4.
Irigenin
Irigenin is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3 and methoxy groups at positions 6, 4 and 5 respectively. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 4-methoxyisoflavones. It is functionally related to an isoflavone. Irigenin is a natural product found in Iris milesii, Iris tectorum, and other organisms with data available. A hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3 and methoxy groups at positions 6, 4 and 5 respectively. Irigenin is a is a lead compound, and mediates its anti-metastatic effect by specifically and selectively blocking α9β1 and α4β1 integrins binding sites on C-C loop of Extra Domain A (EDA). Irigenin shows anti-cancer properties. It sensitizes TRAIL-induced apoptosis via enhancing pro-apoptotic molecules in gastric cancer cells[1]. Irigenin is a is a lead compound, and mediates its anti-metastatic effect by specifically and selectively blocking α9β1 and α4β1 integrins binding sites on C-C loop of Extra Domain A (EDA). Irigenin shows anti-cancer properties. It sensitizes TRAIL-induced apoptosis via enhancing pro-apoptotic molecules in gastric cancer cells[1].
ethyl loflazepate
D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BA - Benzodiazepine derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent
{3-[5-(2-Phenyleth-1-ynyl)-2-thienyl]-1H-pyrazol-1-yl}(2-thienyl)methanone
1,3,6,8-Tetrahydroxy-7-hydroxymethyl-9,10-dioxo-9,10-dihydro-anthracen-2-carbonsaeure-methylester|1,3,6,8-tetrahydroxy-7-hydroxymethyl-9,10-dioxo-9,10-dihydro-anthracene-2-carboxylic acid methyl ester|2-Hydroxymethyl-1,3,6,8-tetrahydroxyanthrachinon-7-carbonsaeure-methylester|Rhodocadonsaeure
Methyl 18-Bromo-(13E,17E)-octadeca-9,17-diene-5,7,15-triynoate
6-bromo-(5E,15Z)-octadeca-5,15-diene-11,13,17-triynoic acid methyl ester
5,8,9-trimethoxy-3H-naphtho(2,1,8-mna)xanthen-3-one|trimethyl ether of haemofluorone B
(3Z,11Z,7S*,9R*,10R*)-13-methoxy-6-chloro-9-bromo-7:10-epoxypentadeca-3,11-dien-1-yne
(3R,4S)-3,4,7,9,12-pentahydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6(2H)-one|laterixanthone
4-Methoxy-9-(2-oxo-5,5-dimethyl-1,3-dioxolane-4-ylmethoxy)-7H-furo[3,2-g][1]benzopyran-7-one
6-(Hydroxymethyl)-1,3,5-trimethoxy-2,8-dihydroxy-9,10-anthraquinone
(2E,4R,5S,6S,7R)-3-{7-hydroxy-4,6-dimethyl-4-(3-methylenepent-4-enyl)-[1,2,3]-trithiocan-5-yl}acrylic acid
C16H24O3S3 (360.08875140000004)
5,6,3-trihydroxy-7,8,4-trimethoxyflavone
A trihydroxyflavone that is 5,6,3-trihydroxyflavone further substituted by methoxy groups at positions 7, 8 and 4. Isolated from Crinum latifolium, it exhibits inhibitory effect on the tube-like formation of human umbilical vein endothelial cells (HUVECs).
(7alpha,7alpha,8alpha,8alpha)-9-oxo-7,9,7,9-diepoxylignan-3,4,3,4,5-pentaol|syzygiresinol B
6-(Hydroxymethyl)-1,2,5-trimethoxy-3,8-dihydroxy-9,10-anthraquinone
4-methoxy-5-hydroxymethylbenzoic 3-O-beta-D-glucopyranoside
2-(2,5-dihydroxy-3,4-dimethoxy-phenyl)-5-hydroxy-7-methoxy-chromen-4-one
5,3,5-trihydroxy-6,7,2-trimethoxyflavone|stenocepflavone
5,6,7-trihydroxy-3,4,5-trimethoxy-flavone|5,6,7-trihydroxy-3,4,5-trimethoxyflavone
methyl 4-O-beta-D-glucopyranosy-5-hydroxy-3-methoxylbenzoate
2,3-Dihydro-4-O-demethylaustocystin A
C18H13ClO6 (360.04006280000004)
3,3,4-tri-O-methylflavellagic acid|3,3,4-trimethoxyflavellagic acid
4,5,6-trihydroxy-2,5,7-trimethoxyflavone|isoarcapillin
3,5,7-Tri-Me ether-2,3,5,5,6,7-Hexahydroxyflavone|6,2,5-trihydroxy-3,5,7-trimethoxyflavone
3-(3,4-dihydroxyphenyl)-(2R)-lactic acid 4-O-beta-D-glucopyranoside|4-O-beta-D-Glucopyranoside-(R)-2-Hydroxy-3-(3,4-dihydroxyphenyl)propanoic acid
2,3-Dihydro-6-O-demethylaustocystin A
C18H13ClO6 (360.04006280000004)
4-(4-Fluorophenyl)-2-(4-nitrophenyl)-5-(4-pyridyl)-1H-imidazole
D004791 - Enzyme Inhibitors
7,3,5-trimethylmyricetin
A trimethoxyflavone that is myricetin in which the hydroxy groups at position 7, 3 and 5 have been replaced by methoxy groups.
1,4,5-trihydroxy-6,7,8-trimethoxy-2-methylanthraquinone
Glucosyringicacid
Glucosyringic acid is a natural product found in Eupatorium chinense, Molineria crassifolia, and other organisms with data available.
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one
5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one
1-[(Z)-but-2-en-2-yl]-8-chloro-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one [IIN-based on: CCMSLIB00000848426]
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one [IIN-based: Match]
1-[(Z)-but-2-en-2-yl]-8-chloro-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one [IIN-based on: CCMSLIB00000848321]
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate [IIN-based: Match]
1-[(Z)-but-2-en-2-yl]-8-chloro-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one [IIN-based: Match]
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate_major
Rosmarinate
Rosmarinic acid is a widespread phenolic ester compound in the plants. Rosmarinic acid inhibits MAO-A, MAO-B and COMT enzymes with IC50s of 50.1, 184.6 and 26.7 μM, respectively. Rosmarinic acid is a widespread phenolic ester compound in the plants. Rosmarinic acid inhibits MAO-A, MAO-B and COMT enzymes with IC50s of 50.1, 184.6 and 26.7 μM, respectively.
3,5-Pyridinedicarboxylic acid, 2,6-dimethyl-4-(3-nitrophenyl)-, mono(2-hydroxyethyl) ester
6'-Methoxypolygoacetophenoside
3,5,8-Trihydroxy-3,4,7-trimethoxyflavone
Methyl 18-bromo-9E,17E-octadecadien-5,7,15-triynoate
Methyl 18-bromo-9Z,17E-octadecadien-5,7,15-triynoate
Methyl 18-bromo-13E,17E-octadecatrien-5,7,15-triynoate
Methyl 18-bromo-9E,17E-octadecadien-5,7,15-triynoate
Methyl 18-bromo-9Z,17E-octadecadien-5,7,15-triynoate
Methyl 18-bromo-13E,17E-octadecatrien-5,7,15-triynoate
Oxyanin B
A trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 6 and 3 and methoxy groups at positions 3, 7 and 4 respectively.
2-amino-3-nitro-4-(3-nitrophenyl)-6-phenylbenzonitrile
C19H12N4O4 (360.08585120000004)
Ixazomib
A glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of [(1R)-1-amino-3-methylbutyl]boronic acid. The active metabolite of ixazomib citrate, it is used in combination therapy for treatment of multiple myeloma. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01X - Other antineoplastic agents > L01XG - Proteasome inhibitors C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C2160 - Proteasome Inhibitor D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors D000970 - Antineoplastic Agents C471 - Enzyme Inhibitor
2,5-Furandione,dihydro-3-(triphenylphosphoranylidene)-
C22H17O3P (360.09152620000003)
6-AMINO-2-(BENZO[D][1,3]DIOXOL-5-YLMETHYL)-4-BROMOISOINDOLIN-1-ONE
C16H13BrN2O3 (360.01094880000005)
Fosazepam
C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent
2H-1-Benzopyran-2-one,5,7-dimethoxy-3-(1-naphthalenylcarbonyl)-
Urea, N-(3,4-dichlorophenyl)-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)- (9CI)
2-(Chloromethyl)-4-fluoro-5-isopropyl-2-Methoxy-4- (trifluoroMethyl)-1,1-biphenyl
2-(BETA-ANILINO)VINYL-3-ETHYL THIAZOLIUM IODIDE
C13H17IN2S (360.01571520000005)
ETHYL 3-(4-BROMOPHENYL)-4-CYANO-5-ETHYL-1-METHYL-1H-PYRROLE-2-CARBOXYLATE
C17H17BrN2O2 (360.04733219999997)
2-(2-Iodo-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
C13H18BIO3 (360.03936980000003)
A-769662
C20H12N2O3S (360.0568602000001)
A-769662 is a potent, reversible AMPK activator with EC50 of 0.8 μM.
methyl 4-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)cyclohexane-1-carboxylate
Mapenterol hydrochloride
Mapenterol hydrochloride is a type of β2-adrenoceptor agonist[1].
PHENYL4,6-O-BENZYLIDENE-1-THIO-BETA-D-GLUCOPYRANOSIDE
C19H20O5S (360.10313900000006)
2-[2-[4-(4-chlorophenoxy)anilino]-1,3-thiazol-4-yl]acetic acid
C17H13ClN2O3S (360.0335378000001)
4,4-BISMALEIMIDODIPHENYLETHER(44ODA/BMI)
C20H12N2O5 (360.07461820000003)
Hexamethonium bromide
C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C66886 - Nicotinic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D005730 - Ganglionic Blockers D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents > D006584 - Hexamethonium Compounds D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists Hexamethonium Bromide is a non-selective ganglionic nicotinic-receptor antagonist (nAChR) antagonist, with mixed competitive and noncompetitive activity. Hexamethonium Bromide has anti-hypertensive activity. Hexamethonium Bromide attenuates sympathetic activity and blood pressure in spontaneously hypertensive animal models[1][2][3][4].
1-(3,4-DIFLUOROBENZYL)-2-OXO-N-(THIOPHEN-2-YLMETHYL)-1,2-DIHYDROPYRIDINE-3-CARBOXAMIDE
4(1H)-Pyridazinone, 6-methyl-3-(phenylmethoxy)-1-(3-(trifluoromethyl)p henyl)-
Haletazole
C19H21ClN2OS (360.10630460000004)
C254 - Anti-Infective Agent > C514 - Antifungal Agent
a-D-erythro-Pentofuranosyl chloride, 2-deoxy-, dibenzoate (9CI)
1,3-Propanedione,1-[4-(benzoyloxy)-2-hydroxyphenyl]-3-phenyl-
Methyl 4-O-benzoyl-6-bromo-6-deoxy-α-D-glucopyranoside
Ethyl2-((1H-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-fluorobenzoate
C16H13BrN2O3 (360.01094880000005)
(2R)-2-amino-N-(4-methyl-2-oxochromen-7-yl)propanamide,2,2,2-trifluoroacetic acid
1-[3,6-bis(4-chlorophenyl)-1H-1,2,4,5-tetrazin-2-yl]propan-1-one
TGR5 Receptor Agonist
TGR5 Receptor Agonist (CCDC), a potent Takeda G protein-coupled receptor 5 (TGR5; GPCR19) agonist, shows improved potency in the U2-OS cells and melanophore cells with pEC50s of 6.8 and 7.5, respectively. TGR5 Receptor Agonist can induce peripheral and central hypersensitivity to bladder distension in mice, and increase intracellular Ca2+ concentration. TGR5 Receptor Agonist can also reduces food intake and improves insulin responsiveness, in diet-induced obese mice. TGR5 Receptor Agonist can be used to research diabetes, bladder hypersensitivity and anti-obesity[1][2][3][4].
3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
Cambinol
Cambinol is a SIRT1 and SIRT2 inhibitor with IC50 values of 56 μM and 59 μM, respectively. Cambinol is a potent brain penetrant neutral sphingomyelinase (N-SMase) inhibitor (exosome inhibitor)[1][2]. Cambinol is a SIRT1 and SIRT2 inhibitor with IC50 values of 56 μM and 59 μM, respectively. Cambinol is a potent brain penetrant neutral sphingomyelinase (N-SMase) inhibitor (exosome inhibitor)[1][2].
2-(1,3-Benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole
C17H13FN2O4S (360.05800300000004)
4-Nitro-benzylphosphonobutanoyl-glycine
C13H17N2O8P (360.07224920000004)
3-(3-fluorophenyl)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone
C19H17FO4S (360.08315340000007)
4,5-Dimethylfluorescein
D004396 - Coloring Agents > D005456 - Fluorescent Dyes > D005452 - Fluoresceins
2-Bromo-N-(3-butyramidophenyl)benzamide
C17H17BrN2O2 (360.04733219999997)
2-[2-(1,2-benzisoxazol-3-yl)acetyl]-N-(4-chlorophenyl)-1-hydrazinecarbothioamide
C16H13ClN4O2S (360.04477080000004)
2,3,5,6-tetramethyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
2-[4-Ethoxy-2-[2-furanyl(oxo)methyl]imino-1,3-benzothiazol-3-yl]acetic acid methyl ester
2,5-dichloro-4-ethoxy-N-(2-pyridinylmethyl)benzenesulfonamide
N-[(2-methyl-4-thiazolyl)methyl]-4-phenoxybenzenesulfonamide
1-(4-Chlorophenyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]thio]ethanone
(2E,5E)-2-((2-chlorophenyl)imino)-5-(4-hydroxy-3-methoxybenzylidene)thiazolidin-4-one
C17H13ClN2O3S (360.0335378000001)
2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
C15H16N6OS2 (360.08269659999996)
{[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
C17H11F3N4O2 (360.08340619999996)
O-[2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)ethyl] (4-Chlorophenyl)thiocarbamate
C17H13ClN2O3S (360.0335378000001)
Para-nitrophenyl phosphonobutanoyl D-alanine
C13H17N2O8P (360.07224920000004)
N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine
C13H17N2O8P (360.07224920000004)
4-Phosphonooxy-phenyl-methyl-[4-phosphonooxy]benzen
N1-(5-Phospho-alpha-ribosyl)-5-methoxybenzimidazole
C13H17N2O8P (360.07224920000004)
AIDS-026336
D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D015842 - Serine Proteinase Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D002491 - Central Nervous System Agents > D000700 - Analgesics D020011 - Protective Agents > D000975 - Antioxidants D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Rosmarinic acid is a widespread phenolic ester compound in the plants. Rosmarinic acid inhibits MAO-A, MAO-B and COMT enzymes with IC50s of 50.1, 184.6 and 26.7 μM, respectively. Rosmarinic acid is a widespread phenolic ester compound in the plants. Rosmarinic acid inhibits MAO-A, MAO-B and COMT enzymes with IC50s of 50.1, 184.6 and 26.7 μM, respectively.
3,5,7-Trihydroxy-3,4,5-trimethoxyflavone
A trimethoxyflavone that is myricetin in which the hydroxy groups at position 3, 4 and 5 have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare.
2-Acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one
[5,6,7,8-Tetrahydroxy-8-(hydroxymethyl)-2-oxo-1,3,9-trioxa-2lambda5-phosphaspiro[3.5]nonan-2-yl] 2-oxopropaneperoxoate
C9H13O13P (360.00937780000004)
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
N-[[(5-methyl-1H-pyrazol-3-yl)amino]-oxomethyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide
C14H12F4N4O3 (360.0845489999999)
N-(4-fluorophenyl)-4-(4-nitrophenyl)-1-piperazinecarbothioamide
1-phenyl-N-(3-pyridinylmethyl)-3-thiophen-2-yl-4-pyrazolecarboxamide
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
C17H13ClN2O5 (360.05129580000005)
(1S,3S,11R,11aR)-3-amino-1,7,11-trihydroxy-4-oxo-1,3,4,6,11,11a-hexahydro-2H-pyrido[1,2-b]isoquinolin-8-yl hydrogen sulfate
3-(4-Bromophenyl)-5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazole
C16H13BrN2O3 (360.01094880000005)
2-(ethylthio)-4-{[5-(2-nitrophenyl)-2-furyl]methylene}-1,3-thiazol-5(4H)-one
N-(5-chloro-2-pyridinyl)-2-[(1-phenyl-5-tetrazolyl)thio]propanamide
C15H13ClN6OS (360.05600380000004)
1-(4-Fluorophenyl)-3-methyl-5-thieno[2,3-c]pyrazolecarboxylic acid (2-oxo-3-oxolanyl) ester
C17H13FN2O4S (360.05800300000004)
5-[(2-Bromophenyl)methyl]-1-tert-butyl-4-pyrazolo[3,4-d]pyrimidinone
2-(4-Chlorophenyl)-3-(2-furanylmethyl)imidazo[4,5-b]quinoxaline
N-[[[(2-hydroxyphenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2-nitrobenzamide
3-(3-oxo-1,2-benzothiazol-2-yl)-N-(phenylmethyl)benzamide
2-Amino-4-(4-chlorophenyl)-1-(4-methylphenyl)-6-oxopyridine-3,5-dicarbonitrile
phenyl-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)methanone
2-Amino-1-(4-chlorophenyl)-4-(4-methylphenyl)-6-oxopyridine-3,5-dicarbonitrile
N-[(1-methyl-1H-pyrrol-2-yl)methylene]-2-(2-thienyl)-4-quinolinecarbohydrazide
2-[[5-(2,4-Dichlorophenyl)-1,3,4-oxadiazol-2-yl]thio]acetic acid butyl ester
N-(4-chlorophenyl)-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]propanamide
C16H13ClN4O2S (360.04477080000004)
fumisoquin B zwitterion
A zwitterion obtained by transfer of a proton from the sulfate to the amino group of fumisoquin B; major species at pH 7.3.
N-[(E)-(2-Piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]cyclopropanecarboxamide
N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]benzenesulfonamide
C17H13ClN2O3S (360.0335378000001)
N-[4-(4-nitrophenylphospho)butanoyl]alanine
C13H17N2O8P (360.07224920000004)
(2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
C15H10ClF3NO4- (360.02504260000006)
4-(8-Bromo-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
5-[(E)-[(8-Methoxy-8-oxooctanoyl)hydrazinylidene]methyl]furan-2-sulfonic acid
C14H20N2O7S (360.09911700000004)
N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-aminium
1-S-[(1Z)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose
(2S)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
C15H10ClF3NO4- (360.02504260000006)
6-(5-Carboxy-2-hydroxy-3-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
4-(3-Formyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid
chrysoplenol D
3,4,5-trihydroxy-3,6,7-trimethoxyflavone is a trimethoxyflavone that is the 3,6,7-trimethyl ether derivative of quercetagetin. It has a role as an antineoplastic agent and a metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It is functionally related to a quercetagetin. Chrysosplenol D is a natural product found in Psiadia viscosa, Chrysosplenium oppositifolium, and other organisms with data available. See also: Vitex negundo fruit (part of). A trimethoxyflavone that is the 3,6,7-trimethyl ether derivative of quercetagetin. Chrysosplenol D is a methoxy flavonoid that induces ERK1/2-mediated apoptosis in triple negative human breast cancer cells. Chrysosplenol D also exhibits anti-inflammatory and moderate antitrypanosomal activities[1][2][3][4]. Chrysosplenol D is a methoxy flavonoid that induces ERK1/2-mediated apoptosis in triple negative human breast cancer cells. Chrysosplenol D also exhibits anti-inflammatory and moderate antitrypanosomal activities[1][2][3][4].
1-[2,4-Dihydroxy-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
2-cyano-N-(2,4-dichlorophenyl)-3-[5-(2-methylcyclopropyl)-2-furanyl]-2-propenamide
propylglucosinolate
An alkylglucosinolate that is the conjugate base of propylglucosinolic acid.
fumisoquin B
A pyridoisoquinoline that is (11aR)-1,3,4,6,11,11a-hexahydro-2H-pyrido[1,2-b]isoquinoline substituted by hydoxy groups at positions 1S,7 and 11R, by an amino group at position 3S, oxo group at position 4 and a sulfooxy group at position 8. It is produced by a biosynthetic gene cluster called fsq in the human pathogen Aspergillus fumigatus.
Glucoputranjivin(1-)
A alkylglucosinolate that is the conjugate base of glucoputranjivin.
3,3,5-trimethylmyricetin
A trimethoxyflavone that is myricetin in which the hydroxy groups at position 3, 3 and 5 have been replaced by methoxy groups.
FX-909
C17H10F2N2O3S (360.03801740000006)
FX-909 is a covalent peroxisome proliferator-activated receptor gamma (PPARG) inverse agonist. FX-909 can be used for the research of cancer[1].
RO0711401
C18H11F3N2O3 (360.07217319999995)
RO0711401 is a selective and orally active positive allosteric modulator of mGlu1 receptor with an EC50 of 56 nM[1][2].
SSR180711 (hydrochloride)
SSR180711 hydrochloride is an orally active, selective and reversible α7 acetylcholine nicotinic receptor (n-AChRs) partial agonist. SSR180711 hydrochloride can act on rat α7 n-AChR (Ki=22 nM; IC50=30 nM) and human α7 n-AChR (Ki=14 nM; IC50=18 nM). SSR180711 hydrochloride increases glutamatergic neurotransmission, ACh release and long-term potentiation (LTP) in the hippocampus[1].
VU0467485
VU0467485 (AZ13713945) is a potent, selective, and orally bioavailable muscarinic acetylcholine receptor 4 (M4) positive allosteric modulator (PAM). VU0467485 (AZ13713945) potentiates activity of ACh at M4 with EC50s of 26.6 nM and 78.8 nM at rat and human M4 receptors, respectively. VU0467485 (AZ13713945) shows selectivity for M4 over human and rat M1/2/3/5. VU0467485 (AZ13713945) displays moderate to high CNS penetration. VU0467485 (AZ13713945) has antipsychotic-like activity[1].