Summary

IMPPAT Phytochemical identifier: IMPHY009230

Phytochemical name: Sarmentoside E

Synonymous chemical names:
sarmentoside e

External chemical identifiers:
CID:56840970

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Chemical structure information

SMILES:
O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@@]1(CC[C@@H](C3)OC1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)C(=O)O2)O)O

InChI:
InChI=1S/C29H40O11/c1-13-21(31)22(32)23(33)24(38-13)39-15-3-7-27-17-4-6-26(2)16(14-9-20(30)37-12-14)5-8-28(26,35)18(17)10-19(40-25(27)34)29(27,36)11-15/h9,13,15-19,21-24,31-33,35-36H,3-8,10-12H2,1-2H3/t13-,15-,16+,17-,18+,19+,21+,22+,23+,24?,26+,27+,28-,29+/m0/s1

InChIKey:
YEZQJDLHLVLEJL-ZHTZAMPBSA-N

DeepSMILES:
O=COCC=C5)[C@H]CC[C@][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@@]6CC[C@@H]C6)OCO[C@@H]C)[C@H][C@H][C@H]6O))O))O)))))))))C=O)O5)))O)))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C3CC3OC(=O)C24CCC(OC2CCCCO2)CC34)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C3CC3OC(O)C24CCC(OC2CCCCO2)CC34)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C3CC3CC(C)C24CCC(CC2CCCCC2)CC34)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: 3.013

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Chemical structure download