Summary

IMPPAT Phytochemical identifier: IMPHY000194

Phytochemical name: Cunninghamic acid A

Synonymous chemical names:
cunninghamic acid a

External chemical identifiers:
CID:102146779

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Chemical structure information

SMILES:
C=CC1(CCC=C(C1)/C=C/C1C(=C)CCC2C1(C)CCCC2(C)C(=O)O)/C=C/C1C(=C)CCC2C1(C)CCCC2(C)C(=O)O

InChI:
InChI=1S/C40H56O4/c1-8-40(25-19-31-28(3)14-18-33-37(31,5)21-11-23-39(33,7)35(43)44)24-9-12-29(26-40)15-16-30-27(2)13-17-32-36(30,4)20-10-22-38(32,6)34(41)42/h8,12,15-16,19,25,30-33H,1-3,9-11,13-14,17-18,20-24,26H2,4-7H3,(H,41,42)(H,43,44)/b16-15+,25-19+

InChIKey:
YYXHOWXUYGQYQE-OSTGZTDHSA-N

DeepSMILES:
C=CCCCC=CC6)/C=C/CC=C)CCCC6C)CCCC6C)C=O)O))))))))))))))))))/C=C/CC=C)CCCC6C)CCCC6C)C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1C=CC1=CCCC(C=CC2C(=C)CCC3CCCCC32)C1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1CCC1CCCC(CCC2C(C)CCC3CCCCC32)C1

Scaffold Graph level:
CC1CCC2CCCCC2C1CCC1CCCC(CCC2C(C)CCC3CCCCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 1.692

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Chemical structure download