(3a,5a,5b,8,8,11a-Hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl) acetate
| Internal ID | 097f0e85-d8c0-452e-85e7-10aadcc81e02 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | (3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl) acetate |
| SMILES (Canonical) | CC(C)C1CCC2=C3CCC4C5(CCC(C(C5CCC4(C3(CCC12C)C)C)(C)C)OC(=O)C)C |
| SMILES (Isomeric) | CC(C)C1CCC2=C3CCC4C5(CCC(C(C5CCC4(C3(CCC12C)C)C)(C)C)OC(=O)C)C |
| InChI | InChI=1S/C32H52O2/c1-20(2)22-10-11-23-24-12-13-26-30(7)16-15-27(34-21(3)33)28(4,5)25(30)14-17-32(26,9)31(24,8)19-18-29(22,23)6/h20,22,25-27H,10-19H2,1-9H3 |
| InChI Key | LVDIOSHGTKUVMX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O2 |
| Molecular Weight | 468.80 g/mol |
| Exact Mass | 468.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.30 |
| There are no found synonyms. |
![2D Structure of (3a,5a,5b,8,8,11a-Hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/be4d4060-85cf-11ee-825f-c1e09e303863.jpg "2D Structure of (3a,5a,5b,8,8,11a-Hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl) acetate")
| 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 | 96.34% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.22% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.51% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.26% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.33% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.47% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.19% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.09% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.79% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.79% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.78% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.51% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.31% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.01% | 93.04% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.84% | 89.05% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.05% | 82.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.13% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.70% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.24% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.01% | 97.50% |
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.
| Ipomoea batatas |
| Oreoseris gossypina |
| Pluchea sericea |
| PubChem | 15625668 |
| LOTUS | LTS0209493 |
| wikiData | Q105157802 |