Summary

IMPPAT Phytochemical identifier: IMPHY014336

Phytochemical name: Aescigenin

Synonymous chemical names:
aescigenin

External chemical identifiers:
CID:15558431, SureChEMBL:SCHEMBL5094371

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Chemical structure information

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

InChI:
InChI=1S/C30H48O5/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22-30(18,16-32)23(34)24(25)35-22/h7,18-24,31-34H,8-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24+,26-,27+,28+,29+,30-/m0/s1

InChIKey:
LNFFTNDQZFXWHS-OTRNTIHZSA-N

DeepSMILES:
OC[C@][C@@H]O[C@H][C@@H]5O))CC[C@H]7C=CC[C@H][C@@][C@@]6C%13)C))C)CC[C@@H][C@]6C)CC[C@@H][C@]6C)CO)))O)))))))))))))))C)C

Functional groups:
CC=C(C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCC4CC3C(CC2C2CCC3CCCCC3C2C1)O4

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCC4CC3C(CC12)O4

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCC4CC(CC12)C3C4

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.382

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Chemical structure download