(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroperoxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
| Internal ID | 1a92aa69-ea5c-4c73-9561-d623f1e7a734 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroperoxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O2/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(30-29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22+,24-,25+,26+,27+,28-/m1/s1 |
| InChI Key | LESGHGUKCRHTCP-NBEWGGKZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O2 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroperoxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene](https://plantaedb.com/storage/docs/compounds/2023/11/b9fc9e40-853f-11ee-80a2-ebace4ee57a9.jpg "2D Structure of (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroperoxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene")
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 97.35% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.01% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.16% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.13% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.07% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.05% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.70% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.31% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.82% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.78% | 93.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.18% | 95.93% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.56% | 94.23% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.79% | 83.57% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.02% | 97.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.48% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.30% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.78% | 99.18% |
| CHEMBL5028 | O14672 | ADAM10 | 80.74% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.66% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.52% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.37% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.37% | 97.14% |
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 | 162933314 |
| LOTUS | LTS0097216 |
| wikiData | Q105150769 |