Summary

IMPPAT Phytochemical identifier: IMPHY009680

Phytochemical name: Glyyunnansapogenin B

Synonymous chemical names:
liquiridiolic acid

External chemical identifiers:
CID:131752021

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Chemical structure information

SMILES:
OC[C@@]1(C)[C@@H](O)CC[C@]2(C1CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@]([C@@H](C1)O)(C)C(=O)O)C)C)C

InChI:
InChI=1S/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21?,22-,23+,25-,26-,27-,28+,29+,30+/m0/s1

InChIKey:
ZXWLSOQCDSAYHO-DKLPYYDQSA-N

DeepSMILES:
OC[C@@]C)[C@@H]O)CC[C@]C6CC[C@@]C6CC=C[C@@]6C)CC[C@@][C@H]6C[C@][C@@H]C6)O))C)C=O)O)))))C)))))))))C)))))C

Functional groups:
CC(=O)O, 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: 3.079

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Chemical structure download