Summary

IMPPAT Phytochemical identifier: IMPHY005193

Phytochemical name: Dtxsid90987199

Synonymous chemical names:
sarmentosigenin a

External chemical identifiers:
CID:23232

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Chemical structure information

SMILES:
O=C[C@@]12CC(O)C3[C@H]([C@@]2(O)CCC1C1=CC(=O)OC1)CC[C@]1([C@]3(C)CC[C@@H](C1)O)O

InChI:
InChI=1S/C23H32O7/c1-20-5-2-14(25)9-22(20,28)6-3-16-19(20)17(26)10-21(12-24)15(4-7-23(16,21)29)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3/t14-,15?,16+,17?,19?,20+,21-,22-,23-/m0/s1

InChIKey:
KKEVCQDNOHUAOZ-QBAFWMPPSA-N

DeepSMILES:
O=C[C@]CCO)C[C@H][C@@]6O)CCC9C=CC=O)OC5)))))))))CC[C@][C@]6C)CC[C@@H]C6)O)))))O

Functional groups:
CC1=CC(=O)OC1, CC=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)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: 3.159

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Chemical structure download