Summary

IMPPAT Phytochemical identifier: IMPHY011208

Phytochemical name: 3-[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Synonymous chemical names:
digiproside

External chemical identifiers:
CID:10506

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Chemical structure information

SMILES:
O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CCC1C2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1OC(C)[C@H](C(C1O)O)O)O

InChI:
InChI=1S/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3/t15?,17-,18+,19-,20?,21?,23-,24?,25?,26-,27+,28-,29+/m1/s1

InChIKey:
WQMLFJWIKARBFW-IRVRIFDVSA-N

DeepSMILES:
O=COCC=C5)[C@H]CC[C@][C@]5C)CCCC6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]OCC)[C@H]CC6O))O))O))))))))))))))))))O

Functional groups:
CC1=CC(=O)OC1, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1

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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: Cardenolides

NP-Likeness score: 3.048

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Chemical structure download