(1S,3R,6R,7R,10R,11R)-6-[(E,2R,5R)-5,6-Dimethylhept-3-en-2-yl]-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-15-ene-1 4,17-dione
| Internal ID | 0eb8b70e-bffb-4e3c-bd53-dd6a359544d3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 6-(5,6-dimethylhept-3-en-2-yl)-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-15-ene-14,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)21-10-14-28-26(21,6)13-11-24-25(5)12-9-20(29)15-22(25)23(30)16-27(24,28)31-28/h7-8,15,17-19,21,24H,9-14,16H2,1-6H3 |
| InChI Key | DJVSRKXHTYPLOV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O3 |
| Molecular Weight | 424.60 g/mol |
| Exact Mass | 424.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 46.70 Ų |
| XlogP | 5.20 |
| (1S,3R,6R,7R,10R,11R)-6-[(E,2R,5R)-5,6-Dimethylhept-3-en-2-yl]-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-15-ene-1 4,17-dione |
![2D Structure of (1S,3R,6R,7R,10R,11R)-6-[(E,2R,5R)-5,6-Dimethylhept-3-en-2-yl]-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-15-ene-1 4,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b1c240f0-8554-11ee-ab2a-c50e3243a7e4.jpg "2D Structure of (1S,3R,6R,7R,10R,11R)-6-[(E,2R,5R)-5,6-Dimethylhept-3-en-2-yl]-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-15-ene-1 4,17-dione")
| 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 | 98.00% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.93% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.12% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.65% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.86% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.34% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.73% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.84% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.66% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.11% | 85.30% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.76% | 99.18% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.96% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.35% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.27% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.81% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.45% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.29% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.22% | 91.07% |
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 | 75311216 |
| LOTUS | LTS0128533 |
| wikiData | Q103818453 |