CHEBI:3201 - bryotoxin A

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ChEBI Name bryotoxin A
Definition A bufadienolide glycoside that is 3,5,11,14-tetrahydroxy-12,19-dioxobufa-20,22-dienolide attached to a 3-O-acetyl-4,6-dideoxy-β-D-arabino-hexopyranosyl residue at position 3 via a glycosidic linkage.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C32H42O12
Net Charge 0
Average Mass 618.66870
Monoisotopic Mass 618.26763
InChI InChI=1S/C32H42O12/c1-16-12-22(43-17(2)34)25(36)28(42-16)44-19-6-9-30(15-33)24-21(7-10-31(30,39)13-19)32(40)11-8-20(18-4-5-23(35)41-14-18)29(32,3)27(38)26(24)37/h4-5,14-16,19-22,24-26,28,36-37,39-40H,6-13H2,1-3H3/t16-,19+,20-,21-,22-,24-,25+,26+,28+,29+,30+,31+,32+/m1/s1
SMILES C[C@@H]1C[C@@H](OC(C)=O)[C@H](O)[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C(=O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)c2ccc(=O)oc2)O1
Metabolite of Species Details
Bryophyllum tubiflorum (NCBI:txid84209) See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application(s): cardioprotective agent
Any protective agent that is able to prevent damage to the heart.
(via cardiac glycoside )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing bryotoxin A (CHEBI:3201) has functional parent bufanolide (CHEBI:22934)
bryotoxin A (CHEBI:3201) has role plant metabolite (CHEBI:76924)
bryotoxin A (CHEBI:3201) is a 11α-hydroxy steroid (CHEBI:19129)
bryotoxin A (CHEBI:3201) is a 14β-hydroxy steroid (CHEBI:36862)
bryotoxin A (CHEBI:3201) is a 19-oxo steroid (CHEBI:38149)
bryotoxin A (CHEBI:3201) is a 5β-hydroxy steroid (CHEBI:38195)
bryotoxin A (CHEBI:3201) is a bufadienolide glycoside (CHEBI:83971)
bryotoxin A (CHEBI:3201) is a monosaccharide derivative (CHEBI:63367)
bryotoxin A (CHEBI:3201) is a secondary α-hydroxy ketone (CHEBI:2468)
bryotoxin A (CHEBI:3201) is a steroid aldehyde (CHEBI:131565)
Manual Xrefs Databases
C00003607 KNApSAcK
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Registry Numbers Types Sources
101329-50-4 CAS Registry Number ChemIDplus
7108097 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
3439945 PubMed citation Europe PMC
Last Modified
06 February 2018