L-152,804   Click here for help

GtoPdb Ligand ID: 1565

Synonyms: L-152804 | L152804
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 63.6
Molecular weight 366.18
XLogP 3.77
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1=C(C(=O)CC(C1)(C)C)C1C2=C(Oc3c1cccc3)CC(CC2=O)(C)C
Isomeric SMILES OC1=C(C(=O)CC(C1)(C)C)C1C2=C(Oc3c1cccc3)CC(CC2=O)(C)C
InChI InChI=1S/C23H26O4/c1-22(2)9-14(24)20(15(25)10-22)19-13-7-5-6-8-17(13)27-18-12-23(3,4)11-16(26)21(18)19/h5-8,19,24H,9-12H2,1-4H3
InChI Key CCJIUBMPDVWYLU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
9-(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexenyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
Synonyms Click here for help
L-152804 | L152804
Database Links Click here for help
BindingDB Ligand 50249868
ChEMBL Ligand CHEMBL491762
GtoPdb PubChem SID 135650463
PubChem CID 624746
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