2,3,9-trihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid
| Internal ID | 86102688-0a6d-47c9-8f36-377aba86c96e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids |
| IUPAC Name | 2,3,9-trihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid |
| SMILES (Canonical) | CC1(CC2C3=C(CCC2(C(C1)O)C(=O)O)C4(CCC5C(C4CC3)(CC(C(C5(C)C(=O)O)O)O)C)C)C |
| SMILES (Isomeric) | CC1(CC2C3=C(CCC2(C(C1)O)C(=O)O)C4(CCC5C(C4CC3)(CC(C(C5(C)C(=O)O)O)O)C)C)C |
| InChI | InChI=1S/C29H44O7/c1-25(2)12-17-15-6-7-19-26(3,16(15)8-11-29(17,24(35)36)21(31)14-25)10-9-20-27(19,4)13-18(30)22(32)28(20,5)23(33)34/h17-22,30-32H,6-14H2,1-5H3,(H,33,34)(H,35,36) |
| InChI Key | NDMAZOVPVGOKBL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O7 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.78% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.44% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.19% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.53% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.12% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.92% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.26% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.85% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 82.47% | 96.01% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.46% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.97% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 80.84% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.81% | 95.89% |
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.
| Atroxima afzeliana |
| PubChem | 162984949 |
| LOTUS | LTS0214852 |
| wikiData | Q104665125 |