Summary

IMPPAT Phytochemical identifier: IMPHY012891

Phytochemical name: Isobavachromene

Synonymous chemical names:
isobavachromene, lonchocarpin,4-hydroxy

External chemical identifiers:
CID:5889042, ChEMBL:CHEMBL362378, ZINC:ZINC000014557836, FDASRS:D6S8A779IY, SureChEMBL:SCHEMBL19960679, MolPort-003-804-213

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Chemical structure information

SMILES:
Oc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1O)C=CC(O2)(C)C

InChI:
InChI=1S/C20H18O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-12,21,23H,1-2H3/b9-5+

InChIKey:
IQHPDUUSMBMDGN-WEVVVXLNSA-N

DeepSMILES:
Occcccc6))/C=C/C=O)cccccc6O))C=CCO6)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCC2OCCCC2C1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.79

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Chemical structure download