Summary

IMPPAT Phytochemical identifier: IMPHY000742

Phytochemical name: Glyasperin D

Synonymous chemical names:
glyasperin d

External chemical identifiers:
CID:480860, ChEMBL:CHEMBL1563332, ChEBI:69084, ZINC:ZINC000005854524, MolPort-006-668-425

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Chemical structure information

SMILES:
COc1c2C[C@@H](COc2cc(c1CC=C(C)C)OC)c1ccc(cc1O)O

InChI:
InChI=1S/C22H26O5/c1-13(2)5-7-17-20(25-3)11-21-18(22(17)26-4)9-14(12-27-21)16-8-6-15(23)10-19(16)24/h5-6,8,10-11,14,23-24H,7,9,12H2,1-4H3/t14-/m0/s1

InChIKey:
DDMAUIOCNQXFHL-AWEZNQCLSA-N

DeepSMILES:
COccC[C@@H]COc6ccc%10CC=CC)C)))))OC)))))))cccccc6O)))O

Functional groups:
CC=C(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2COc3ccccc3C2)cc1

Scaffold Graph/Node level:
C1CCC(C2COC3CCCCC3C2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 2.036

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Chemical structure download