Summary

IMPPAT Phytochemical identifier: IMPHY010170

Phytochemical name: 2H-1-Benzopyran-2-one, 7-(((2E)-5-((1R,3S)-3-hydroxy-2,2-dimethyl-6-methylenecyclohexyl)-3-methyl-2-pentenyl)oxy)-

Synonymous chemical names:
farnesiferol b

External chemical identifiers:
CID:1779468, ZINC:ZINC000005823279, FDASRS:JJ74M033DI

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Chemical structure information

SMILES:
C/C(=CCOc1ccc2c(c1)oc(=O)cc2)/CC[C@@H]1C(=C)CC[C@@H](C1(C)C)O

InChI:
InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3/b16-13+/t20-,22+/m1/s1

InChIKey:
XXKXCRGLMFAXTK-NOWJHPSZSA-N

DeepSMILES:
C/C=CCOcccccc6)oc=O)cc6))))))))))))/CC[C@@H]C=C)CC[C@@H]C6C)C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC1CCC=CCOc1ccc2ccc(=O)oc2c1

Scaffold Graph/Node level:
CC1CCCCC1CCCCCOC1CCC2CCC(O)OC2C1

Scaffold Graph level:
CC1CCC2CCC(CCCCCCC3CCCCC3C)CC2C1

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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: 2.096

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Chemical structure download