Summary

IMPPAT Phytochemical identifier: IMPHY006581

Phytochemical name: Alloimperatorin

Synonymous chemical names:
alloimperatorin

External chemical identifiers:
CID:69502, ChEBI:2599, ZINC:ZINC000000898013, FDASRS:3043NX3603, SureChEMBL:SCHEMBL6272567, MolPort-000-880-983

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Chemical structure information

SMILES:
CC(=CCc1c2ccc(=O)oc2c(c2c1cco2)O)C

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

InChIKey:
KDXVVZMYSLWJMA-UHFFFAOYSA-N

DeepSMILES:
CC=CCccccc=O)oc6ccc%10cco5)))))O)))))))))))C

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

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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: 2.022

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Chemical structure download