Ergocristine (BioDeep_00000002614)
natural product PANOMIX_OTCML-2023
代谢物信息卡片
化学式: C35H39N5O5 (609.2951)
中文名称: 麦角日亭宁 麦角生物碱, 麦角生物碱
谱图信息:
最多检出来源 Chinese Herbal Medicine(otcml) 72.41%
分子结构信息
SMILES: C(C8=O)([H])(N(C2=O)C(C(N87)(C([H])([H])C([H])([H])C7([H])[H])[H])(OC2(N([H])C(C([H])(C([H])=3)C(N(C(C([H])([H])6)([H])C(c(c5[H])c(c64)c(c(c5[H])[H])n(c4[H])[H])3)C([H])([H])[H])([H])[H])=O)C(C([H])([H])[H])(C([H])([H])[H])[H])O[H])C(c(c([H])1)c([H])c([H])c([H])c([H])1)([H])[H]
InChI: InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)
描述信息
Ergotaman bearing benzyl, hydroxy, and isopropyl groups at the 5, 12 and 2 positions, respectively, and oxo groups at positions 3, 6, and 18. It is a natural ergot alkaloid.
D018373 - Peripheral Nervous System Agents
CONFIDENCE Claviceps purpurea sclerotia
relative retention time with respect to 9-anthracene Carboxylic Acid is 0.992
relative retention time with respect to 9-anthracene Carboxylic Acid is 0.987
relative retention time with respect to 9-anthracene Carboxylic Acid is 0.984
同义名列表
3 个代谢物同义名
数据库引用编号
30 个数据库交叉引用编号
- ChEBI: CHEBI:4821
- KEGG: C09164
- PubChem: 31116
- PubChem: 98255
- Metlin: METLIN67478
- ChEMBL: CHEMBL446315
- KNApSAcK: C00011232
- CAS: 511-08-0
- MoNA: AC000356
- MoNA: AC000355
- MoNA: AC000354
- MoNA: AC000353
- MoNA: AC000352
- MoNA: PM013301
- MoNA: BML81193
- MoNA: BML81192
- MoNA: BML81191
- MoNA: BML81190
- MoNA: CO000175
- MoNA: CO000174
- MoNA: CO000173
- MoNA: CO000172
- MoNA: CO000171
- PMhub: MS000004137
- MetaboLights: MTBLC4821
- PubChem: 11356
- KNApSAcK: C00001720
- 3DMET: B02732
- NIKKAJI: J14.843A
- KNApSAcK: 4821
分类词条
相关代谢途径
Reactome(0)
BioCyc(0)
PlantCyc(0)
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)
6 个相关的物种来源信息
- 389630 - Calamagrostis arundinacea: 10.1016/J.PHYTOL.2010.09.004
- 89176 - Claviceps grohii: 10.1021/NP8001173
- 5111 - Claviceps purpurea:
- 52153 - Festuca rubra: 10.1021/JF00064A038
- 4606 - Lolium arundinaceum: 10.1021/JF00064A038
- 375857 - Scolochloa festucacea: 10.1021/JF00064A038
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
- Wiebke Rudolph, Daniela Remane, Dirk K Wissenbach, Frank T Peters. Comparative study on the metabolism of the ergot alkaloids ergocristine, ergocryptine, ergotamine, and ergovaline in equine and human S9 fractions and equine liver preparations.
Xenobiotica; the fate of foreign compounds in biological systems.
2019 Oct; 49(10):1149-1157. doi:
10.1080/00498254.2018.1542187. [PMID: 30623698] - Matevž Likar, Marjana Grandič, Breda Jakovac Strajn, Katarina Kos, Franci Aco Celar. Links Between Genetic Groups, Host Specificity, and Ergot-Alkaloid Profiles within Claviceps purpurea (Fr.) Tul. on Slovenian Grasses.
Plant disease.
2018 Jul; 102(7):1334-1340. doi:
10.1094/pdis-08-17-1179-re. [PMID: 30673578] - A P Foote, D L Harmon, K R Brown, J R Strickland, K R McLeod, L P Bush, J L Klotz. Constriction of bovine vasculature caused by endophyte-infected tall fescue seed extract is similar to pure ergovaline.
Journal of animal science.
2012 May; 90(5):1603-9. doi:
10.2527/jas.2011-4513. [PMID: 22147482] - Dennis Mulac, Hans-Ulrich Humpf. Cytotoxicity and accumulation of ergot alkaloids in human primary cells.
Toxicology.
2011 Apr; 282(3):112-21. doi:
10.1016/j.tox.2011.01.019. [PMID: 21295106] - Rudolf Krska, Franz Berthiller, Rainer Schuhmacher, Kristian F Nielsen, Colin Crews. Determination of ergot alkaloids: purity and stability assessment of standards and optimization of extraction conditions for cereal samples.
Journal of AOAC International.
2008 Nov; 91(6):1363-71. doi:
. [PMID: 19202797] - Barbara Schumann, Sven Dänicke, Ulrich Meyer, Karl-Heinz Ueberschär, Gerhard Breves. Effects of different levels of ergot in concentrates on the growing and slaughtering performance of bulls and on carry-over into edible tissue.
Archives of animal nutrition.
2007 Oct; 61(5):357-70. doi:
10.1080/17450390701556726. [PMID: 18030918] - Andreas F Lehner, Morrie Craig, Neil Fannin, Lowell Bush, Tom Tobin. Electrospray[+] tandem quadrupole mass spectrometry in the elucidation of ergot alkaloids chromatographed by HPLC: screening of grass or forage samples for novel toxic compounds.
Journal of mass spectrometry : JMS.
2005 Nov; 40(11):1484-502. doi:
10.1002/jms.933. [PMID: 16278935] - Simone Mainka, Sven Dänicke, Hartwig Böhme, Joachim Wolff, Siegfried Matthes, Gerhard Flachowsky. Comparative studies on the effect of ergot contaminated feed on performance and health of piglets and chickens.
Archives of animal nutrition.
2005 Apr; 59(2):81-98. doi:
10.1080/17450390512331387909. [PMID: 16080303] - Kazuto Yasuda, Lu-Bin Lan, Dominique Sanglard, Katryn Furuya, John D Schuetz, Erin G Schuetz. Interaction of cytochrome P450 3A inhibitors with P-glycoprotein.
The Journal of pharmacology and experimental therapeutics.
2002 Oct; 303(1):323-32. doi:
10.1124/jpet.102.037549. [PMID: 12235267] - Seppo O Salminen, Parwinder S Grewal. Does decreased mowing frequency enhance alkaloid production in endophytic tall fescue and perennial ryegrass?.
Journal of chemical ecology.
2002 May; 28(5):939-50. doi:
10.1023/a:1015201616013. [PMID: 12049232] - Sean Ekins, Richard B Kim, Brenda F Leake, Anne H Dantzig, Erin G Schuetz, Lu-Bin Lan, Kazuto Yasuda, Robert L Shepard, Mark A Winter, John D Schuetz, James H Wikel, Steven A Wrighton. Three-dimensional quantitative structure-activity relationships of inhibitors of P-glycoprotein.
Molecular pharmacology.
2002 May; 61(5):964-73. doi:
10.1124/mol.61.5.964. [PMID: 11961113] - J M Schnitzius, N S Hill, C S Thompson, A M Craig. Semiquantitative determination of ergot alkaloids in seed, straw, and digesta samples using a competitive enzyme-linked immunosorbent assay.
Journal of veterinary diagnostic investigation : official publication of the American Association of Veterinary Laboratory Diagnosticians, Inc.
2001 May; 13(3):230-7. doi:
10.1177/104063870101300307. [PMID: 11482600] - P O Edlund. Determination of ergot alkaloids in plasma by high-performance liquid chromatography and fluorescence detection.
Journal of chromatography.
1981 Nov; 226(1):107-15. doi:
10.1016/s0378-4347(00)84211-5. [PMID: 6895636]
