[17-(5,6-Dimethylhept-3-en-2-yl)-3,7,11-trihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
| Internal ID | d39dd793-0817-458a-8727-8f5e3b2f2657 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [17-(5,6-dimethylhept-3-en-2-yl)-3,7,11-trihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O6/c1-15(2)16(3)8-9-17(4)25-23(36-18(5)31)13-20-24-26(22(33)14-30(20,25)7)29(6)11-10-19(32)12-21(29)27(34)28(24)35/h8-9,15-17,19-26,28,32-33,35H,10-14H2,1-7H3 |
| InChI Key | LWMKDRSIMLTGDK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O6 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of [17-(5,6-Dimethylhept-3-en-2-yl)-3,7,11-trihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e712e060-83bd-11ee-b68c-837fe2cc8256.jpg "2D Structure of [17-(5,6-Dimethylhept-3-en-2-yl)-3,7,11-trihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.25% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.51% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.19% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.76% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.69% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.29% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.45% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.18% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.00% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.56% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.46% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.17% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.83% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.55% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.46% | 95.71% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.66% | 94.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.92% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.22% | 97.14% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.64% | 94.23% |
| CHEMBL5028 | O14672 | ADAM10 | 81.85% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.43% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.36% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.17% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.02% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.29% | 99.23% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.11% | 94.97% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5238566 |
| LOTUS | LTS0127186 |
| wikiData | Q104171395 |