(5S,8R,9S,10S,12R,13S,14S,16R,17R)-12,16-dihydroxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | d7f4dde8-bcd3-4e5a-b4ea-088ecc4eafe4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (5S,8R,9S,10S,12R,13S,14S,16R,17R)-12,16-dihydroxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O3/c1-16(22-12-18(22)3)6-7-17(2)27-25(31)14-24-21-9-8-19-13-20(30)10-11-28(19,4)23(21)15-26(32)29(24,27)5/h16-19,21-27,31-32H,6-15H2,1-5H3/t16-,17-,18-,19+,21-,22+,23+,24+,25-,26-,27+,28+,29-/m1/s1 |
| InChI Key | JXCAIHPKDYBLKA-QTPSVIKWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H48O3 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of (5S,8R,9S,10S,12R,13S,14S,16R,17R)-12,16-dihydroxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/4b815c70-85aa-11ee-a69d-ed997a4cef64.jpg "2D Structure of (5S,8R,9S,10S,12R,13S,14S,16R,17R)-12,16-dihydroxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one")
| 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 | 96.45% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.21% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.85% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.68% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.63% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.06% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.58% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.13% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.85% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.25% | 82.69% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.70% | 97.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.34% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.95% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.86% | 98.03% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.61% | 95.88% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.51% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.44% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.34% | 96.38% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.27% | 85.11% |
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.
| There are no matching plants. |
| PubChem | 10718173 |
| LOTUS | LTS0072341 |
| wikiData | Q105136511 |