Summary

IMPPAT Phytochemical identifier: IMPHY005197

Phytochemical name: Balanophonin

Synonymous chemical names:
balanophonin

External chemical identifiers:
CID:23252258, ChEMBL:CHEMBL253335, ZINC:ZINC000028974928, SureChEMBL:SCHEMBL5972002, MolPort-035-706-040

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Chemical structure information

SMILES:
O=C/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m0/s1

InChIKey:
GWCSSLSMGCFIFR-LNFBDUAVSA-N

DeepSMILES:
O=C/C=C/cccccc6)OC)))O[C@@H][C@H]5CO)))cccccc6)OC)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2Cc3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.925

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Chemical structure download