Simplexin (BioDeep_00000007222)
PANOMIX_OTCML-2023
代谢物信息卡片
化学式: C30H44O8 (532.3036024)
中文名称:
谱图信息:
最多检出来源 Chinese Herbal Medicine(otcml) 50%
分子结构信息
SMILES: C=C(C)C12CC(C)C34OC(CCCCCCCCC)(OC1C3C1OC1(CO)C(O)C1(O)C(=O)C(C)=CC14)O2
InChI: InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1
数据库引用编号
14 个数据库交叉引用编号
- ChEBI: CHEBI:70548
- KEGG: C09185
- PubChem: 119045
- PubChem: 434096
- PubChem: 442086
- Metlin: METLIN67497
- ChEMBL: CHEMBL444290
- KNApSAcK: C00003482
- CAS: 1404-62-2
- PMhub: MS000020521
- MetaboLights: MTBLC70548
- PubChem: 11377
- 3DMET: B05330
- NIKKAJI: J37.161K
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)
16 个相关的物种来源信息
- 746341 Pimelea simplex: 10.1111/J.1751-0813.1975.TB06976.X
- 142738 Stellera chamaejasme: 10.1021/OL200889S
- 142700 Pimelea: 10.1021/NP1005746
- 142738 Stellera chamaejasme:
- 1477590 Daphne genkwa: 10.1016/J.BMCL.2013.03.025
- 746341 Pimelea simplex:
- 155104 Diarthron vesiculosum: 10.1021/NP50037A018
- 746333 Pimelea prostrata: 10.1021/NP50028A024
- 746341 Pimelea simplex: 10.1111/J.1751-0813.1975.TB06976.X
- 142738 Stellera chamaejasme: 10.1021/OL200889S
- 142700 Pimelea: 10.1021/NP1005746
- 142738 Stellera chamaejasme:
- 1477590 Daphne genkwa: 10.1016/J.BMCL.2013.03.025
- 746341 Pimelea simplex:
- 155104 Diarthron vesiculosum: 10.1021/NP50037A018
- 746333 Pimelea prostrata: 10.1021/NP50028A024
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
- Yuchen Zhou, Ras Baizureen Roseli, Natasha L Hungerford, Mary T Fletcher, Diane Ouwerkerk, Rosalind A Gilbert, Elizabeth H Krenske. Binding of the plant-derived toxin simplexin to bovine protein kinase C: insights from molecular dynamics.
Organic & biomolecular chemistry.
2024 04; 22(14):2863-2876. doi:
10.1039/d4ob00065j. [PMID: 38525790] - Yue Yuan, Natasha L Hungerford, Emilie Gauthier, Diane Ouwerkerk, Ken W L Yong, Mary T Fletcher, Bronwyn Laycock. Extraction and determination of the Pimelea toxin simplexin in complex plant-polymer biocomposites using ultrahigh-performance liquid chromatography coupled with quadrupole Orbitrap mass spectrometry.
Analytical and bioanalytical chemistry.
2021 Aug; 413(20):5121-5133. doi:
10.1007/s00216-021-03475-5. [PMID: 34184103] - Russell J Gordon, Natasha L Hungerford, Bronwyn Laycock, Mary T Fletcher. A review on Pimelea poisoning of livestock.
Toxicon : official journal of the International Society on Toxinology.
2020 Oct; 186(?):46-57. doi:
10.1016/j.toxicon.2020.07.023. [PMID: 32730770] - Min Yan, Yan Lu, Chin-Ho Chen, Yu Zhao, Kuo-Hsiung Lee, Dao-Feng Chen. Stelleralides D-J and Anti-HIV Daphnane Diterpenes from Stellera chamaejasme.
Journal of natural products.
2015 Nov; 78(11):2712-8. doi:
10.1021/acs.jnatprod.5b00660. [PMID: 26562066] - Daniel Kulakowski, Christopher Kitalong, Adam Negrin, Van-Ray Tadao, Michael J Balick, Edward J Kennelly. Traditional preparation of Phaleria nisidai, a Palauan tea, reduces exposure to toxic daphnane-type diterpene esters while maintaining immunomodulatory activity.
Journal of ethnopharmacology.
2015 Sep; 173(?):273-9. doi:
10.1016/j.jep.2015.06.023. [PMID: 26102551] - Daniel M Kulakowski, Shi-Biao Wu, Michael J Balick, Edward J Kennelly. Merging bioactivity with liquid chromatography-mass spectrometry-based chemometrics to identify minor immunomodulatory compounds from a Micronesian adaptogen, Phaleria nisidai.
Journal of chromatography. A.
2014 Oct; 1364(?):74-82. doi:
10.1016/j.chroma.2014.08.049. [PMID: 25218635] - Li-Ping Liu, Kun Han, Wei Chen, Ying-Ying Zhang, Lin-Jiang Tong, Ting Peng, Hua Xie, Jian Ding, Hong-Bing Wang. Topoisomerase II inhibitors from the roots of Stellera chamaejasme L.
Bioorganic & medicinal chemistry.
2014 Aug; 22(15):4198-203. doi:
10.1016/j.bmc.2014.05.042. [PMID: 24931277] - Mary T Fletcher, Sharon Chow, Selina M Ossedryver. Effect of increasing low-dose simplexin exposure in cattle consuming Pimelea trichostachya.
Journal of agricultural and food chemistry.
2014 Jul; 62(30):7402-6. doi:
10.1021/jf5005644. [PMID: 24823868] - Feifei Li, Qian Sun, Lili Hong, Lingzhi Li, Yingying Wu, Mingyu Xia, Takshi Ikejima, Ying Peng, Shaojiang Song. Daphnane-type diterpenes with inhibitory activities against human cancer cell lines from Daphne genkwa.
Bioorganic & medicinal chemistry letters.
2013 May; 23(9):2500-4. doi:
10.1016/j.bmcl.2013.03.025. [PMID: 23558238] - Sharon Chow, Mary T Fletcher, Ross A McKenzie. Analysis of daphnane orthoesters in poisonous Australian pimelea species by liquid chromatography-tandem mass spectrometry.
Journal of agricultural and food chemistry.
2010 Jun; 58(12):7482-7. doi:
10.1021/jf101752r. [PMID: 20507137] - J Watkins, A Padfield, J D Alderson. Underlying immunopathology as a cause of adverse responses to two intravenous anaesthetic agents.
British medical journal.
1978 May; 1(6121):1180-1. doi:
10.1136/bmj.1.6121.1180. [PMID: 638678]