1-(9-Hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl)ethanone
| Internal ID | d43949ce-a772-47c2-8c33-d5e86413768d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | 1-(9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl)ethanone |
| SMILES (Canonical) | CC(=O)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C |
| SMILES (Isomeric) | CC(=O)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C |
| InChI | InChI=1S/C29H48O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h19-24,31H,8-17H2,1-7H3 |
| InChI Key | RCXANGLYPFOYKX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.90 |
| There are no found synonyms. |
![2D Structure of 1-(9-Hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl)ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/b941a990-8588-11ee-b7ff-5bcd1cb82edc.jpg "2D Structure of 1-(9-Hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl)ethanone")
| 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 | 94.28% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.29% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.03% | 96.38% |
| CHEMBL204 | P00734 | Thrombin | 89.56% | 96.01% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.11% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.84% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.68% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.53% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.54% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.38% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.79% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.69% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.61% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.74% | 96.61% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.45% | 98.99% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.14% | 94.33% |
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.
| Boswellia sacra |
| Ceriops decandra |
| Euphorbia chamaesyce |
| Koelpinia linearis |
| Ricinus communis |
| Salacia chinensis |
| Saussurea ussuriensis |
| PubChem | 13996054 |
| LOTUS | LTS0222305 |
| wikiData | Q105234039 |