Summary

IMPPAT Phytochemical identifier: IMPHY000375

Phytochemical name: 3-Hydroxyglabrol

Synonymous chemical names:
3-hydroxyglabrol, glabrol, 3-hydroxy, glabrol,3-hydroxy

External chemical identifiers:
CID:480854, ChEMBL:CHEMBL463947, FDASRS:FTR3GY7U1I

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Chemical structure information

SMILES:
CC(=CCc1cc(ccc1O)[C@H]1Oc2c(C(=O)[C@@H]1O)ccc(c2CC=C(C)C)O)C

InChI:
InChI=1S/C25H28O5/c1-14(2)5-7-16-13-17(8-11-20(16)26)24-23(29)22(28)19-10-12-21(27)18(25(19)30-24)9-6-15(3)4/h5-6,8,10-13,23-24,26-27,29H,7,9H2,1-4H3/t23-,24+/m0/s1

InChIKey:
LAQLCZKPJGMFRM-BJKOFHAPSA-N

DeepSMILES:
CC=CCcccccc6O))))[C@H]OccC=O)[C@@H]6O)))cccc6CC=CC)C)))))O)))))))))))))C

Functional groups:
CC=C(C)C, CO, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Dihydroflavonols

NP-Likeness score: 2.105

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Chemical structure download