| Phytochemical Name : Sumatrol |
| PCNDIDS0176 |
| Pubchem CID : 442824 |
| Molecular formula: C23H22O7 |
| Canonical SMILES : CC(=C)C1CC2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O |
Synonymes : Sumatrol|82-10-0|UNII-69G1LPQ7X0|(-)-sumatrol|69G1LPQ7X0|(-)-11-hydroxyrotenone|CHEBI:9358|(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-5-hydroxy-2-isopropenyl-8,9-dimethoxy-, (-)-|(1S,6R,13S)-10-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one|SpecPlus_000445|SUMATROL [MI]|SUMATROL, (-)-|DivK1c_006541|CHEMBL518045|SCHEMBL4739987|KBio1_001485|DTXSID90231503|LMPK12060024|XS161532|Q27108358|(1)BENZOPYRANO(3,4-B)FURO(2,3-H)(1)BENZOPYRAN-6(6AH)-ONE, 1,2,12,12A-TETRAHYDRO-5-HYDROXY-8,9-DIMETHOXY-2-(1-METHYLETHENYL)-, (2R,6AS,12AS)-|(2R-(2.ALPHA.,6A.ALPHA.,12A.ALPHA.))-1,2,12,12A-TETRAHYDRO-5-HYDROXY-8,9-DIMETHOXY-2-(1-METHYLETHENYL)-(1)BENZOPYRANO(3,4-B)FURO(2,3-H)(1)BENZOPYRAN-6(6AH)-ONE |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 3.830 |
| Log Po/w (XLOGP3) : 4.300 |
| Log Po/w (WLOGP) : 3.410 |
| Log Po/w (MLOGP) : 1.400 |
| Log Po/w (SILICOS-IT) : 3.920 |
| Consensus Log Po/w : 3.370 |