Summary

IMPPAT Phytochemical identifier: IMPHY004472

Phytochemical name: Bavachromene

Synonymous chemical names:
bavachromene

External chemical identifiers:
CID:5321800, ChEMBL:CHEMBL448217, ZINC:ZINC000013375725, SureChEMBL:SCHEMBL13535456, MolPort-039-338-849

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Chemical structure information

SMILES:
Oc1ccc(cc1)/C=C/C(=O)c1cc2C=CC(Oc2cc1O)(C)C

InChI:
InChI=1S/C20H18O4/c1-20(2)10-9-14-11-16(18(23)12-19(14)24-20)17(22)8-5-13-3-6-15(21)7-4-13/h3-12,21,23H,1-2H3/b8-5+

InChIKey:
LYPURLGLYLCBSU-VMPITWQZSA-N

DeepSMILES:
Occcccc6))/C=C/C=O)cccC=CCOc6cc%10O)))))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: 1.744

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Chemical structure download