Summary

IMPPAT Phytochemical identifier: IMPHY000725

Phytochemical name: 5-[(8R,9S,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

Synonymous chemical names:
bufadienolide

External chemical identifiers:
CID:46173848, ChEBI:80798, SureChEMBL:SCHEMBL4984207

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Chemical structure information

SMILES:
O=c1ccc(co1)[C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2

InChI:
InChI=1S/C24H34O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h6,11,15,17-21H,3-5,7-10,12-14H2,1-2H3/t17?,18-,19+,20+,21-,23-,24+/m0/s1

InChIKey:
YBPMPRDOWHIVNA-XTBIJCDISA-N

DeepSMILES:
O=ccccco6))[C@H]CC[C@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6

Functional groups:
c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc(C2CCC3C2CCC2C4CCCCC4CCC23)co1

Scaffold Graph/Node level:
OC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Bufadienolides

NP-Likeness score: 2.166

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Chemical structure download