Summary

IMPPAT Phytochemical identifier: IMPHY003189

Phytochemical name: Soyasapogenol C

Synonymous chemical names:
soyasapogenol c

External chemical identifiers:
CID:3083637, ChEBI:81076, ZINC:ZINC000033833767, FDASRS:35SAU9R0QU, SureChEMBL:SCHEMBL1050504, MolPort-046-790-431

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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=C1)(C)C)C)C)C

InChI:
InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,14-15,21-24,31-32H,9-13,16-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1

InChIKey:
VNGUCOGHCJHFID-FLZFTVBESA-N

DeepSMILES:
OC[C@@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC=C6))C)C))))C)))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC3C(=CCC4C5CCCCC5CCC34)C2CC1

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, Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.166

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Chemical structure download