Summary

IMPPAT Phytochemical identifier: IMPHY006928

Phytochemical name: Apigravin

Synonymous chemical names:
apigravin

External chemical identifiers:
CID:85982833, ChEBI:174409, ZINC:ZINC000015115002, FDASRS:HGO0093557

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Chemical structure information

SMILES:
COc1c(O)c(CC=C(C)C)cc2c1oc(=O)cc2

InChI:
InChI=1S/C15H16O4/c1-9(2)4-5-10-8-11-6-7-12(16)19-14(11)15(18-3)13(10)17/h4,6-8,17H,5H2,1-3H3

InChIKey:
NYTURSQQJRVHPG-UHFFFAOYSA-N

DeepSMILES:
COccO)cCC=CC)C))))ccc6oc=O)cc6

Functional groups:
CC=C(C)C, c=O, cO, cOC, 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: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 1.943

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Chemical structure download