Summary

IMPPAT Phytochemical identifier: IMPHY004465

Phytochemical name: Bavachromanol

Synonymous chemical names:
bavachromanol

External chemical identifiers:
CID:5321790, SureChEMBL:SCHEMBL14523859

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Chemical structure information

SMILES:
Oc1ccc(cc1)/C=C/C(=O)c1ccc(c2c1OC(C)(C)C(C2)O)O

InChI:
InChI=1S/C20H20O5/c1-20(2)18(24)11-15-17(23)10-8-14(19(15)25-20)16(22)9-5-12-3-6-13(21)7-4-12/h3-10,18,21,23-24H,11H2,1-2H3/b9-5+

InChIKey:
UGEVDAKDRYGXKU-WEVVVXLNSA-N

DeepSMILES:
Occcccc6))/C=C/C=O)cccccc6OCC)C)CC6)O))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1cccc2c1OCCC2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCC2CCCOC21

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.891

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Chemical structure download