Summary

IMPPAT Phytochemical identifier: IMPHY001866

Phytochemical name: Glabrol

Synonymous chemical names:
glabrol

External chemical identifiers:
CID:11596309, ChEMBL:CHEMBL462721, ZINC:ZINC000005854698, FDASRS:E4XEY076JN, SureChEMBL:SCHEMBL15602627, MolPort-046-156-414

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Chemical structure information

SMILES:
CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2)O)C

InChI:
InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m0/s1

InChIKey:
CUFAXDWQDQQKFF-DEOSSOPVSA-N

DeepSMILES:
CC=CCcccccc6O))))[C@@H]CC=O)ccO6)cCC=CC)C))))ccc6))O)))))))))))))C

Functional groups:
CC=C(C)C, 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: Flavanones

NP-Likeness score: 1.804

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Chemical structure download