Summary

IMPPAT Phytochemical identifier: IMPHY011114

Phytochemical name: Soyasapogenol D

Synonymous chemical names:
soyasapogenol d

External chemical identifiers:
CID:46173903, ChEBI:81077, ZINC:ZINC000031500845, FDASRS:22HBQ1HBAP, MolPort-047-409-076

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Chemical structure information

SMILES:
CO[C@@H]1CC(C)(C)CC2=C3[C@](CC[C@@]12C)(C)[C@]1(C)CC[C@@H]2[C@]([C@H]1CC3)(C)CC[C@@H]([C@]2(C)CO)O

InChI:
InChI=1S/C31H52O3/c1-26(2)17-21-20-9-10-23-28(4)13-12-24(33)29(5,19-32)22(28)11-14-31(23,7)30(20,6)16-15-27(21,3)25(18-26)34-8/h22-25,32-33H,9-19H2,1-8H3/t22-,23-,24+,25-,27-,28+,29-,30-,31-/m1/s1

InChIKey:
JAQZKPHHLRTVCY-ZHRKTGFNSA-N

DeepSMILES:
CO[C@@H]CCC)C)CC=C[C@]CC[C@@]%106C))))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H][C@]6C)CO)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2CCC3C(=C2C1)CCC1C2CCCCC2CCC31

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: 2.9

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Chemical structure download