Summary

IMPPAT Phytochemical identifier: IMPHY005352

Phytochemical name: Glyceollin

Synonymous chemical names:
glyceollin, glyceollin i

External chemical identifiers:
CID:162807, ChEMBL:CHEMBL1774987, ChEBI:16470, FDASRS:6461TV6UCH, SureChEMBL:SCHEMBL364885

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Chemical structure information

SMILES:
Oc1ccc2c(c1)O[C@@H]1[C@@]2(O)COc2c1ccc1c2C=CC(O1)(C)C

InChI:
InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1

InChIKey:
YIFYYPKWOQSCRI-AZUAARDMSA-N

DeepSMILES:
Occcccc6)O[C@@H][C@@]5O)COcc6cccc6C=CCO6)C)C

Functional groups:
CO, cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2c(ccc3c2OCC2c4ccccc4OC32)OC1

Scaffold Graph/Node level:
C1CCC2C(C1)OC1C2COC2C3CCCOC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Furanoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Pterocarpan

NP-Likeness score: 2.962

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Chemical structure download