Agroclavine (BioDeep_00000002615)

代谢物信息卡片

InChI=1\C16H18N2\c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10\h3-6,8,13,15,17H,7,9H2,1-2H

化学式: C16H18N2 (238.1469908)
中文名称: 曲麦角碱
谱图信息: 最多检出来源 Homo sapiens(blood) 0.42%

分子结构信息

SMILES: CC1=CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C
InChI: InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1

描述信息

An ergot alkaloid that is ergoline which contains a double bond between positions 8 and 9, and which is substituted by methyl groups at positions 6 and 8.

同义名列表

25 个代谢物同义名

Agroclavine; AGROCLAVIN; InChI=1\C16H18N2\c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10\h3-6,8,13,15,17H,7,9H2,1-2H; Indolo(4,3-fg)quinoline, 4,6,6a,7,8,10a-hexahydro-7,9-dimethyl-; 4-23-00-01623 (Beilstein Handbook Reference); Ergoline, 8,9-didehydro-6,8-dimethyl-; 6,8-dimethyl-8,9-didehydroergoline; 8,9-Didehydro-6,8-dimethylergoline; EINECS 208-947-3; Biomol-NT_000066; NCGC00015018-01; NCGC00163164-01; BPBio1_001357; Lopac0_000128; STOCK1N-23425; BRN 0024966; AIDS-014788; Lopac-A-206; AIDS014788; EU-0100128; CCRIS 2099; NSC 93132; NSC93132; 548-42-5; C09023

数据库引用编号

14 个数据库交叉引用编号

ChEBI: CHEBI:2519
KEGG: C09023
PubChem: 73484
PubChem: 287403
Metlin: METLIN67360
ChEMBL: CHEMBL449081
CAS: 548-42-5
PMhub: MS000004139
MetaboLights: MTBLC2519
PubChem: 11215
KNApSAcK: C00001677
3DMET: B02621
NIKKAJI: J6.445I
RefMet: Agroclavine

分类词条

Other alkaloids

代谢反应

0 个相关的代谢反应过程信息。

Reactome(0)

BioCyc(0)

WikiPathways(0)

Plant Reactome(0)

INOH(0)

PlantCyc(0)

COVID-19 Disease Map(0)

PathBank(0)

PharmGKB(0)

19 个相关的物种来源信息

51584 - Balansia epichloe:
45231 - Balansia strangulans: 10.1021/JF00105A055
5110 - Claviceps:
40601 - Claviceps paspali: 10.1039/C0OB01215G
5111 - Claviceps purpurea:
5111 - Claviceps purpurea: 10.1039/C0OB01215G
5113 - Epichloe typhina: 10.1021/JF00105A055
2490667 - Ipomoea capillacea: 10.1086/337697
2607118 - Ipomoea corymbosa: 10.1021/NP070040H
43178 - Ipomoea hederacea: 10.4141/CJPS86-048
89647 - Ipomoea lacunosa: 10.4141/CJPS86-048
231710 - Ipomoea muricata: 10.1086/337697
35883 - Ipomoea nil: 10.4141/CJPS86-048
4121 - Ipomoea purpurea: 10.4141/CJPS86-048
89664 - Ipomoea tricolor: 10.4141/CJPS86-048
398502 - Ipomoea violacea: 10.4141/CJPS86-048
112277 - Jacquemontia tamnifolia: 10.1086/337697
904685 - Penicillium sizovae: 10.1007/BF02875961
33090 - 牵牛子: -

在这里通过桑基图来展示出与当前的这个代谢物在我们的BioDeep知识库中具有相关联信息的其他代谢物。在这里进行关联的信息来源主要有：

PubMed: 来源于PubMed文献库中的文献信息，我们通过自然语言数据挖掘得到的在同一篇文献中被同时提及的相关代谢物列表，这个列表按照代谢物同时出现的文献数量降序排序，取前10个代谢物作为相关研究中关联性很高的代谢物集合展示在桑基图中。
NCBI Taxonomy: 通过文献数据挖掘，得到的代谢物物种来源信息关联。这个关联信息同样按照出现的次数降序排序，取前10个代谢物作为高关联度的代谢物集合展示在桑吉图上。
Chemical Taxonomy: 在物质分类上处于同一个分类集合中的其他代谢物
Chemical Reaction: 在化学反应过程中，存在为当前代谢物相关联的生化反应过程中的反应底物或者反应产物的关联代谢物信息。

点击图上的相关代谢物的名称，可以跳转到相关代谢物的信息页面。

文献列表

Sarah L Robinson, Daniel G Panaccione. Heterologous expression of lysergic acid and novel ergot alkaloids in Aspergillus fumigatus. Applied and environmental microbiology. 2014 Oct; 80(20):6465-72. doi: 10.1128/aem.02137-14. [PMID: 25107976]
J S Ward, R W Fuller, L Merritt, H D Snoddy, J W Paschal, N R Mason, J S Horng. Ergolines as selective 5-HT1 agonists. Journal of medicinal chemistry. 1988 Aug; 31(8):1512-9. doi: 10.1021/jm00403a007. [PMID: 2456389]
D L Garver, D M Davis, H Dekirmenjian, S Ericksen, L Gosenfeld, J Haraszti. Dystonic reactions following neuroleptics: time course and proposed mechanisms. Psychopharmacologia. 1976 May; 47(2):199-201. doi: 10.1007/bf00735822. [PMID: 5743]