| Phytochemical Name : 9-Hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
| PCNDIDOT1072 |
| Pubchem CID : 2371 |
| Molecular formula: C30H48O3 |
| Canonical SMILES : CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O |
Synonymes : Epibetulinic acid|9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid|Lup-20(29)-en-28-oic acid, 3.beta.-hydroxy-|38736-77-5|3-Epibetulinic acid|NSC113090|Lup-20(29)-en-28-oic acid, 3-hydroxy-, (3.beta.)-|SCHEMBL4143519|BDBM512883|(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid|acs.jmedchem.1c00409_ST.478|BCP08998|AKOS025295351|NCI60_000293|3-Hydroxylup-20(29)-en-28-oic acid #|1H-Cyclopenta[a]chrysene, lup-20(29)-en-28-oic acid deriv.|Lupatic acid; Betulic acid; Mairin;ALS357; ALS 357; ALS-357 |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 3.790 |
| Log Po/w (XLOGP3) : 8.210 |
| Log Po/w (WLOGP) : 7.090 |
| Log Po/w (MLOGP) : 5.820 |
| Log Po/w (SILICOS-IT) : 5.750 |
| Consensus Log Po/w : 6.130 |