(3alpha,4alpha,20alpha)-3-Hydroxyolean-12-ene-23,29-dioic acid
| Internal ID | adf13adc-62c7-4351-ac09-96a07506d218 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,4aS,6aR,6aS,6bR,8aR,9S,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,9-dicarboxylic acid |
| SMILES (Canonical) | CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)O)O)C)(C)C(=O)O |
| SMILES (Isomeric) | C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C(=O)O)O)C)(C)C(=O)O |
| InChI | InChI=1S/C30H46O5/c1-25-13-14-26(2,23(32)33)17-19(25)18-7-8-20-27(3)11-10-22(31)30(6,24(34)35)21(27)9-12-29(20,5)28(18,4)16-15-25/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20+,21+,22+,25+,26+,27+,28+,29+,30-/m0/s1 |
| InChI Key | ZZWXYBPRSDQAJH-PPASWHMCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O5 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 6.70 |
| DTXSID001227758 |
| (3alpha,4alpha,20alpha)-3-Hydroxyolean-12-ene-23,29-dioic acid |
| 1174174-26-5 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.45% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.03% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.70% | 94.45% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.92% | 94.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.38% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.29% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.66% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.43% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.98% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.01% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.82% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Mukdenia rossii |
| PubChem | 44254696 |
| LOTUS | LTS0070210 |
| wikiData | Q105387169 |