Summary

IMPPAT Phytochemical identifier: IMPHY008081

Phytochemical name: Glabratephrin

Synonymous chemical names:
(+)glabratephrin, glabratephrin

External chemical identifiers:
CID:12893624, ChEMBL:CHEMBL2286767

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C(C)(C)OC(=O)[C@@]21COc1c2c2oc(cc(=O)c2cc1)c1ccccc1

InChI:
InChI=1S/C24H20O7/c1-13(25)29-21-23(2,3)31-22(27)24(21)12-28-17-10-9-15-16(26)11-18(30-20(15)19(17)24)14-7-5-4-6-8-14/h4-11,21H,12H2,1-3H3/t21-,24+/m1/s1

InChIKey:
QSNBHLXYLHVCLT-QPPBQGQZSA-N

DeepSMILES:
CC=O)O[C@@H]CC)C)OC=O)[C@]5COcc5coccc=O)c6cc%10)))))cccccc6

Functional groups:
CC(=O)OC, COC(C)=O, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCC12COc1ccc3c(=O)cc(-c4ccccc4)oc3c12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OCC3(CCOC3O)C12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CCC3(CCCC3C)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.227

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Chemical structure download