Summary

IMPPAT Phytochemical identifier: IMPHY011235

Phytochemical name: 3-[(1R,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid

Synonymous chemical names:
asacoumarin b, galbanic acid

External chemical identifiers:
CID:3037129, ZINC:ZINC000005533363

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Chemical structure information

SMILES:
OC(=O)CC[C@@H]1C(=C(C)C)CC[C@@H]([C@]1(C)COc1ccc2c(c1)oc(=O)cc2)C

InChI:
InChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)/t16-,20+,24-/m0/s1

InChIKey:
CVWWNYPTZYQCSE-GANZUKCXSA-N

DeepSMILES:
OC=O)CC[C@@H]C=CC)C))CC[C@@H][C@]6C)COcccccc6)oc=O)cc6))))))))))))C

Functional groups:
CC(=O)O, CC(C)=C(C)C, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC(COc2ccc3ccc(=O)oc3c2)C1

Scaffold Graph/Node level:
CC1CCCC(COC2CCC3CCC(O)OC3C2)C1

Scaffold Graph level:
CC1CCCC(CCC2CCC3CCC(C)CC3C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.787

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Chemical structure download