Summary

IMPPAT Phytochemical identifier: IMPHY010555

Phytochemical name: Glabranin

Synonymous chemical names:
glabranin, glabranine

External chemical identifiers:
CID:124049, ChEMBL:CHEMBL253998, ChEBI:5368, ZINC:ZINC000000113294, SureChEMBL:SCHEMBL320136, MolPort-002-510-365

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1)O)C

InChI:
InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1

InChIKey:
DAWSYIQAGQMLFS-SFHVURJKSA-N

DeepSMILES:
CC=CCccO)cccc6O[C@@H]CC6=O)))cccccc6))))))))))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: Coumarins, Flavonoids

NP Classifier Class: Flavanones, Pyranocoumarins

NP-Likeness score: 2.083

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Chemical structure download