| Phytochemical Name : 2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R))- |
| PCNDIDOT0557 |
| Pubchem CID : 135449343 |
| Molecular formula: C18H16N2O8 |
| Canonical SMILES : C1C(N=C(C=C1C=CN2C(CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O |
Synonymes : Betanidin|2181-76-2|9I2X8A06CQ|2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R))-|UNII-9I2X8A06CQ|(2s)-4-[(e)-2-[(2s)-2-carboxy-5,6-dihydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid|2,6-Pyridinedicarboxylic acid, 4-(2-((2S)-2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (2S)-|(1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-indolium-2-carboxylate|(2S)-4-{2-[(2S)-2-carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid|CHEBI:3079|DTXSID40944419|2-Carboxy-1-[2-(2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene)ethylidene]-6-hydroxy-2,3-dihydro-1H-indol-1-ium-5-olate |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 0.790 |
| Log Po/w (XLOGP3) : 0.550 |
| Log Po/w (WLOGP) : -0.030 |
| Log Po/w (MLOGP) : -0.490 |
| Log Po/w (SILICOS-IT) : 0.010 |
| Consensus Log Po/w : 0.170 |