| Phytochemical Name : Chebulic acid |
| PCNDIDC0101 |
| Pubchem CID : 71308174 |
| Molecular formula: C14H12O11 |
| Canonical SMILES : C1=C2C(=C(C(=C1O)O)O)C(C(OC2=O)C(=O)O)C(CC(=O)O)C(=O)O |
Synonymes : Chebulic acid|23725-05-5|(2S)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioic acid|(S)-2-((3S,4S)-3-Carboxy-5,6,7-trihydroxy-1-oxoisochroman-4-yl)succinic acid|(2S)-2-[(3S)-3,4-Dihydro-3alpha-carboxy-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4beta-yl]butanedioic acid|CHEMBL4129076|HY-N4170|YAA72505|AKOS040760120|(2S)-[(3S,4S)-3-CARBOXY-3,4-DIHYDRO-5,6,7-TRIHYDROXY-1-OXO-1H-2-BENZOPYRAN-4-YL]BUTANEDIOIC ACID|MS-25570|CS-0032300|Q5089008|4-ISOCHROMANSUCCINIC ACID, 3-CARBOXY-5,6,7-TRIHYDROXY-1-OXO-|(2S)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-isochroman-4-yl]butanedioic acid|BUTANEDIOIC ACID, ((3S,4S)-3-CARBOXY-3,4-DIHYDRO-5,6,7-TRIHYDROXY-1-OXO-1H-2-BENZOPYRAN-4-YL)-, (2S)-|BUTANEDIOIC ACID, (3-CARBOXY-3,4-DIHYDRO-5,6,7-TRIHYDROXY-1-OXO-1H-2-BENZOPYRAN-4-YL)-, (3S-(3.ALPHA.,4.BETA.(R*)))- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : -1.000 |
| Log Po/w (XLOGP3) : -0.810 |
| Log Po/w (WLOGP) : -0.310 |
| Log Po/w (MLOGP) : -1.010 |
| Log Po/w (SILICOS-IT) : -1.110 |
| Consensus Log Po/w : -0.850 |