(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
| Internal ID | 575e6f63-de5f-43a3-933c-a552ade3619a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O3/c1-17(2)18(3)6-7-19(4)22-8-9-23-26-24(11-12-27(22,23)5)28(16-29)13-10-21(30)14-20(28)15-25(26)31/h15,17,19,21-24,26,29-30H,3,6-14,16H2,1-2,4-5H3/t19-,21+,22-,23+,24+,26+,27-,28-/m1/s1 |
| InChI Key | FGABCPDHQVLZCA-JWLCXGMDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H44O3 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of (3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/e17bb170-85b6-11ee-9d10-632e0835f8f4.jpg "2D Structure of (3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.58% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.52% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.78% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.65% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.44% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.05% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.04% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.25% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.18% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.92% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.99% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.23% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.65% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.74% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.60% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.88% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.64% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.28% | 92.62% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.78% | 94.78% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.78% | 98.05% |
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.
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| There are no matching plants. |
| PubChem | 10836307 |
| LOTUS | LTS0074407 |
| wikiData | Q104994763 |