| Phytochemical Name : Carboxyatractyloside |
| PCNDIDC0049 |
| Pubchem CID : 20055804 |
| Molecular formula: C31H46O18S2 |
| Canonical SMILES : CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O |
Synonymes : Carboxyatractyloside|33286-30-5|Carboxyatractyloside dipotassium|CATR|77228-71-8|(1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid|CXT|D0Z0VL|GTPL4572|SCHEMBL1612956|CHEBI:189512|HY-N1502|AKOS040759324|CS-0017047|Q27075710|(1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid|(1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-{[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid|15alpha-Hydroxy-2beta-[[2-O-(3-methyl-1-oxobutyl)-3-O,4-O-disulfo-beta-D-glucopyranosyl]oxy]kaur-16-ene-18,19-dioic acid |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 1.190 |
| Log Po/w (XLOGP3) : 0.750 |
| Log Po/w (WLOGP) : 3.280 |
| Log Po/w (MLOGP) : 0.030 |
| Log Po/w (SILICOS-IT) : -2.100 |
| Consensus Log Po/w : 0.630 |