kuwanon H   

GtoPdb Ligand ID: 622

Synonyms: kuwanone H
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 8
Rotatable bonds 9
Topological polar surface area 209.12
Molecular weight 760.29
XLogP 9.61
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CC(=CCc1c(O)ccc(c1O)C(=O)C1C(CC(=CC1c1c(O)cc(c2c1oc(c1ccc(cc1O)O)c(c2=O)CC=C(C)C)O)C)c1ccc(cc1O)O)C
Isomeric SMILES CC(=CCc1c(O)ccc(c1O)C(=O)[C@H]1[C@@H](CC(=C[C@@H]1c1c(O)cc(c2c1oc(c1ccc(cc1O)O)c(c2=O)CC=C(C)C)O)C)c1ccc(cc1O)O)C
InChI InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32-,38-/m0/s1
InChI Key DKBPTKFKCCNXNH-QXGWMLRCSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-1-cyclohex-2-enyl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
Synonyms
kuwanone H
Database Links
CAS Registry No. 76472-87-2 (source: Scifinder)
ChEBI CHEBI:6147
ChEMBL Ligand CHEMBL506234
GtoPdb PubChem SID 135652700
PubChem CID 5281668
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