Summary

IMPPAT Phytochemical identifier: IMPHY009436

Phytochemical name: Soyasapogenol A

Synonymous chemical names:
soyasapogenol a

External chemical identifiers:
CID:12442849, ChEMBL:CHEMBL1762006, ChEBI:62440, ZINC:ZINC000043422559, FDASRS:43T6J3O9WL, SureChEMBL:SCHEMBL828826, MolPort-046-153-784

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Chemical structure information

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

InChI:
InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1

InChIKey:
CDDWAYFUFNQLRZ-KJVHGCRFSA-N

DeepSMILES:
OC[C@@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CC[C@H][C@H]6O))O))C)C))))C)))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

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: 3.108

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Chemical structure download