3-O-acetyldaturadiol
| Internal ID | 5f2ce40a-c7e8-4a6e-a476-27414fad1e0d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,4aR,5R,6aR,6bS,8aR,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C3CC=C4C5CC(CCC5(CCC4(C3(CC(C2C1(C)C)O)C)C)C)(C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC=C4[C@@H]5CC(CC[C@@]5(CC[C@]4([C@@]3(C[C@H]([C@H]2C1(C)C)O)C)C)C)(C)C)C |
| InChI | InChI=1S/C32H52O3/c1-20(33)35-25-12-13-30(7)24-11-10-21-22-18-27(2,3)14-15-29(22,6)16-17-31(21,8)32(24,9)19-23(34)26(30)28(25,4)5/h10,22-26,34H,11-19H2,1-9H3/t22-,23+,24+,25-,26-,29+,30+,31+,32+/m0/s1 |
| InChI Key | KHNOTTSLMUNERG-FNTGSRHESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H52O3 |
| Molecular Weight | 484.80 g/mol |
| Exact Mass | 484.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.40 |
| CHEMBL515444 |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.43% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.68% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.33% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.09% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.89% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.93% | 97.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.99% | 94.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.60% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.42% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.32% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.89% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.79% | 97.21% |
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.
| Mussaenda macrophylla |
| PubChem | 21672207 |
| LOTUS | LTS0116173 |
| wikiData | Q105141247 |