| Phytochemical Name : Pristimerin |
| PCNDIDP0159 |
| Pubchem CID : 159516 |
| Molecular formula: C30H40O4 |
| Canonical SMILES : CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)O |
Synonymes : Pristimerin|1258-84-0|Celastrol methyl ester|Celastrol-methylether|Pristimerine|GNF-PF-476|CHEBI:8416|methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate|UNII-28ZK7PR57S|28ZK7PR57S|24-Nor-D:A-friedooleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, methyl ester|methyl 10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate|C30H40O4|D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, methyl ester, (20alpha)-|methyl (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylate|NSC-99281|C30-H40-O4|MFCD01711331|Spectrum_001558|SpecPlus_000649|Spectrum2_000546|Spectrum3_001651|Spectrum4_001681|Spectrum5_000322|SCHEMBL15020|BSPBio_003401|KBioGR_001942|KBioSS_002038|CHEMBL54804|DivK1c_006745|SPECTRUM1504181|SPBio_000591|MEGxp0_000269|DTXSID5044027|ACon0_000836|KBio1_001689|KBio2_002038|KBio2_004606|KBio2_007174|KBio3_002621|CELASTROL METHYL ESTER [MI]|D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, methyl ester, (20.alpha.)-|HY-N1937|BDBM50481947|CCG-38723|NSC 99281|s9404|AKOS032960306|CS-6257|SDCCGMLS-0066814.P001|NCGC00178090-01|NCGC00178090-03|AC-34029|LS-97293|C08633|A889902|Q-100112|Q27108073|(9.BETA.,13.ALPHA.,14.BETA.,20.ALPHA.)-3-HYDROXY-9,13-DIMETHYL-2-OXO-24,25,26-TRINOROLEANA-1(10),3,5,7-TETRAEN-29-OIC ACID|(9?,13?,14?,20?)-3-Hydroxy-9,13-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid methyl ester|2-Picenecarboxylic acid, 1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-, methyl ester, (2R,4aS,6aS,12bR,14aS,14bR)-|24,25,26-TRINOROLEANA-1(10),3,5,7-TETRAEN-29-OIC ACID, 3-HYDROXY-9,13-DIMETHYL-2-OXO-, METHYL ESTER, (9.BETA.,13.ALPHA.,14.BETA.,20.ALPHA.)-|methyl rac-(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 4.250 |
| Log Po/w (XLOGP3) : 6.270 |
| Log Po/w (WLOGP) : 6.790 |
| Log Po/w (MLOGP) : 4.620 |
| Log Po/w (SILICOS-IT) : 5.940 |
| Consensus Log Po/w : 5.570 |