| Phytochemical Name : Chebulagic acid |
| PCNDIDC0100 |
| Pubchem CID : 250397 |
| Molecular formula: C41H30O27 |
| Canonical SMILES : C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O |
Synonymes : Chebulagic acid|23094-71-5|NSC342674|2-[13,14,15,18,19,20,31,35,36-Nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid|Chebu-lagic acid|.beta.-D-Glucopyranose,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl)butanedioic acid, cyclic 3,3-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate)|SCHEMBL1877153|CHEMBL1970427|BDBM512895|DTXSID401026980|HY-N1996|NSC69863|NSC-69863|CS-5820|NCI60_003043|FT-0698058|.beta.-D-Glucopyranose,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl)butanedioic acid, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'dicarboxylate) 1-(3,4,5-trihydroxybenzoate) |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 0.420 |
| Log Po/w (XLOGP3) : 0.360 |
| Log Po/w (WLOGP) : 0.000 |
| Log Po/w (MLOGP) : -2.640 |
| Log Po/w (SILICOS-IT) : -2.560 |
| Consensus Log Po/w : -0.880 |