Summary

IMPPAT Phytochemical identifier: IMPHY011113

Phytochemical name: Soyasapogenol F

Synonymous chemical names:
soyasapogenol b1, soyasapogenol f

External chemical identifiers:
CID:46173902, ChEBI:81075, ZINC:ZINC000031495353, FDASRS:R025Q13ZTK

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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]2CCC2=C3[C@](CC[C@@]12C)(C)[C@H](O)CC(C3)(C)C)C)C

InChI:
InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h21-24,31-33H,8-18H2,1-7H3/t21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1

InChIKey:
FAQHDLWADGCEMS-ZMNQYPNASA-N

DeepSMILES:
OC[C@@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CCC=C[C@]CC[C@@]%106C))))C)[C@H]O)CCC6)C)C))))))))))C)))))C

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

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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: 2.844

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Chemical structure download