Summary

IMPPAT Phytochemical identifier: IMPHY014433

Phytochemical name: Angenomalin

Synonymous chemical names:
angenomalin

External chemical identifiers:
CID:51520704, ChEBI:132627, ZINC:ZINC000013360048

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Chemical structure information

SMILES:
CC(=C)[C@H]1Oc2c(C1)c1oc(=O)ccc1cc2

InChI:
InChI=1S/C14H12O3/c1-8(2)12-7-10-11(16-12)5-3-9-4-6-13(15)17-14(9)10/h3-6,12H,1,7H2,2H3/t12-/m0/s1

InChIKey:
WLRXMMDATRQQNQ-LBPRGKRZSA-N

DeepSMILES:
CC=C)[C@H]OccC5)coc=O)ccc6cc%10

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)CCO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCC3C2C1

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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

NP-Likeness score: 1.82

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Chemical structure download