Summary

IMPPAT Phytochemical identifier: IMPHY004899

Phytochemical name: Corylin

Synonymous chemical names:
corylin

External chemical identifiers:
CID:5316097, ChEMBL:CHEMBL1271888, ZINC:ZINC000013408703, SureChEMBL:SCHEMBL1096083, MolPort-028-599-888

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Chemical structure information

SMILES:
Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)C=CC(O2)(C)C

InChI:
InChI=1S/C20H16O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)16-11-23-18-10-14(21)4-5-15(18)19(16)22/h3-11,21H,1-2H3

InChIKey:
PWAACAMQKVIVPZ-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)occc6=O))cccccc6)C=CCO6)C)C

Functional groups:
c=O, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCC3OCCCC3C2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Pyranoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.786

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Chemical structure download