Summary

IMPPAT Phytochemical identifier: IMPHY006634

Phytochemical name: Isohydnocarpin

Synonymous chemical names:
isohydnocarpin

External chemical identifiers:
CID:71438425, ChEMBL:CHEMBL3601939

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Chemical structure information

SMILES:
OCC1c2cc(cc(c2OC1c1ccc(c(c1)OC)O)O)c1cc(=O)c2c(o1)cc(cc2O)O

InChI:
InChI=1S/C25H20O9/c1-32-21-6-11(2-3-16(21)28)24-15(10-26)14-4-12(5-19(31)25(14)34-24)20-9-18(30)23-17(29)7-13(27)8-22(23)33-20/h2-9,15,24,26-29,31H,10H2,1H3

InChIKey:
GFENFUMHFBPKMO-UHFFFAOYSA-N

DeepSMILES:
OCCcccccc6OC9cccccc6)OC)))O))))))))O)))ccc=O)cco6)cccc6O)))O

Functional groups:
CO, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc3c(c2)CC(c2ccccc2)O3)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCC3OC(C4CCCCC4)CC3C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC3CC(C4CCCCC4)CC3C2)CC2CCCCC12

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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, Flavonoids

NP Classifier Class: Flavones, Flavonolignans

NP-Likeness score: 1.913

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Chemical structure download