3beta,9alpha,14alpha-trihydroxy-(22E,24R)-ergost-22-en-7-one
| Internal ID | 089e8075-17fc-4af7-ba58-bf4d0272c649 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,9R,10S,13R,14R,17S)-17-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-3,9,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-10-12-27(31)24-23(30)16-20-15-21(29)9-11-25(20,5)28(24,32)14-13-26(22,27)6/h7-8,17-22,24,29,31-32H,9-16H2,1-6H3/b8-7+/t18-,19?,20?,21-,22-,24?,25-,26+,27+,28+/m0/s1 |
| InChI Key | HYGBHWPLEUKJIK-LUMGQHEXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H46O4 |
| Molecular Weight | 446.70 g/mol |
| Exact Mass | 446.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.40 |
| (3S,9R,10S,13R,14R,17S)-17-((E,5R)-5,6-dimethylhept-3-en-2-yl)-3,9,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,11,12,15,16,17-dodecahydrocyclopenta(a)phenanthren-7-one |
| (3S,9R,10S,13R,14R,17S)-17-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-3,9,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one |
| RefChem:95640 |
| CHEBI:218628 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.50% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.77% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.47% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.40% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.80% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.61% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.04% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.03% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.91% | 92.88% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.84% | 95.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.65% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.85% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.72% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.16% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.18% | 97.05% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.75% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591370 |
| LOTUS | LTS0071600 |
| wikiData | Q105035299 |