GBJ

4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol

Created:	2013-10-24
Last modified:	2021-03-01

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3 entries where GBJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	1
Bond Count	47
Aromatic Bond Count	12

2D diagram of GBJ

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Chemical Component Summary
Name	4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol
Synonyms	glabridin
Systematic Name (OpenEye OEToolkits)	4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol
Formula	C₂₀ H₂₀ O₄
Molecular Weight	324.37
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O4c2c1C=CC(Oc1ccc2CC(c3ccc(O)cc3O)C4)(C)C
SMILES	CACTVS	3.385	CC1(C)Oc2ccc3C[CH](COc3c2C=C1)c4ccc(O)cc4O
SMILES	OpenEye OEToolkits	1.7.6	CC1(C=Cc2c(ccc3c2OCC(C3)c4ccc(cc4O)O)O1)C
Canonical SMILES	CACTVS	3.385	CC1(C)Oc2ccc3C[C@@H](COc3c2C=C1)c4ccc(O)cc4O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC1(C=Cc2c(ccc3c2OC[C@H](C3)c4ccc(cc4O)O)O1)C
InChI	InChI	1.03	InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
InChIKey	InChI	1.03	LBQIJVLKGVZRIW-ZDUSSCGKSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL480477
PubChem	124052
ChEMBL	CHEMBL480477
ChEBI	CHEBI:5369
CCDC/CSD	PEDHAJ, PEDHAJ01
COD	2019243, 2236895

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.