Summary

IMPPAT Phytochemical identifier: IMPHY009393

Phytochemical name: Ferruol A

Synonymous chemical names:
ferruol a

External chemical identifiers:
CID:12309873

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Chemical structure information

SMILES:
CCC(C(=O)c1c(O)c(CC=C(C)C)c(c2c1oc(=O)cc2C(CC)C)O)C

InChI:
InChI=1S/C23H30O5/c1-7-13(5)16-11-17(24)28-23-18(16)21(26)15(10-9-12(3)4)22(27)19(23)20(25)14(6)8-2/h9,11,13-14,26-27H,7-8,10H2,1-6H3

InChIKey:
YYAFOTWMPGOEDC-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)ccO)cCC=CC)C))))ccc6oc=O)cc6CCC))C))))))))O))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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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: 1.883

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Chemical structure download