Summary

IMPPAT Phytochemical identifier: IMPHY006289

Phytochemical name: Spinosic acid B, dimethyl ester, acetate

Synonymous chemical names:
spinosic acid b

External chemical identifiers:
CID:605534

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Chemical structure information

SMILES:
COC(=O)C12CCC3(C(C1=CCC1C2(C)CCC2C1(C)CCC(C2(C)C)OC(=O)C)C(C)C(CC3)C)C(=O)OC

InChI:
InChI=1S/C34H52O6/c1-20-12-17-33(28(36)38-8)18-19-34(29(37)39-9)23(27(33)21(20)2)10-11-25-31(6)15-14-26(40-22(3)35)30(4,5)24(31)13-16-32(25,34)7/h10,20-21,24-27H,11-19H2,1-9H3

InChIKey:
KYJQFQFOEOMJTE-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCCCCC6=CCCC%10C)CCCC6C)CCCC6C)C))OC=O)C)))))))))))))))CC)CCC6))C))))C=O)OC

Functional groups:
CC=C(C)C, COC(C)=O

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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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 2.716

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Chemical structure download