Summary

IMPPAT Phytochemical identifier: IMPHY002848

Phytochemical name: Kadzusapogenol A

Synonymous chemical names:
kudzusapogenol a

External chemical identifiers:
CID:14335983, ZINC:ZINC000140053267

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Chemical structure information

SMILES:
OC[C@@]1(C)C[C@H]2C3=CC[C@H]4[C@@]([C@]3(C)CC[C@]2([C@@H]([C@@H]1O)O)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H]([C@]1(C)CO)O

InChI:
InChI=1S/C30H50O5/c1-25(16-31)15-19-18-7-8-21-27(3)11-10-22(33)28(4,17-32)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)24(35)23(25)34/h7,19-24,31-35H,8-17H2,1-6H3/t19-,20+,21+,22-,23-,24+,25+,26+,27-,28+,29+,30+/m0/s1

InChIKey:
TVXOVTFPCNWYNK-WBTRRIRNSA-N

DeepSMILES:
OC[C@@]C)C[C@H]C=CC[C@H][C@@][C@]6C)CC[C@]%10[C@@H][C@@H]%14O))O))C)))))C)CC[C@@H][C@]6C)CC[C@@H][C@]6C)CO)))O

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: 3.003

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Chemical structure download