Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015676

Phytochemical name: Alloisoimperatorin

Synonymous chemical names:
alloisoimperatorin

External chemical identifiers:
CID:CID_5317436, ZINC:ZINC000002563652, MolPort-044-754-195

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Chemical structure information

SMILES:
CC(=CCc1c2occc2c(c2c1oc(=O)cc2)O)C

InChI:
InChI=1S/C16H14O4/c1-9(2)3-4-12-15-11(7-8-19-15)14(18)10-5-6-13(17)20-16(10)12/h3,5-8,18H,4H2,1-2H3

InChIKey:
JLCROWZWGSUEMR-UHFFFAOYSA-N

DeepSMILES:
CC=CCccoccc5ccc9oc=O)cc6))))))O))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3cc2o1

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 1.838

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Chemical structure download