[17-(5,6-Dimethylhept-3-en-2-yl)-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate
| Internal ID | 7a7b8455-6e33-454d-a509-613371dbf58d |
| 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)-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H50O4/c1-22(2)23(3)12-13-24(4)28-14-15-29-27-20-31(39-32(37)25-10-8-7-9-11-25)35(38)21-26(36)16-19-34(35,6)30(27)17-18-33(28,29)5/h7-13,20,22-24,26,28-31,36,38H,14-19,21H2,1-6H3 |
| InChI Key | QPEMNZQKGBYUMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H50O4 |
| Molecular Weight | 534.80 g/mol |
| Exact Mass | 534.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.80 |
| There are no found synonyms. |
![2D Structure of [17-(5,6-Dimethylhept-3-en-2-yl)-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/68ad0b70-8623-11ee-808b-abc5105c78d6.jpg "2D Structure of [17-(5,6-Dimethylhept-3-en-2-yl)-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.97% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.15% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.03% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.71% | 85.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.40% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 92.51% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.25% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.46% | 95.89% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 89.77% | 97.53% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.68% | 91.11% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 89.64% | 94.97% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.04% | 94.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.93% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 86.94% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.20% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.65% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.60% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.51% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.51% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.13% | 94.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.41% | 93.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.16% | 83.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.38% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.05% | 96.38% |
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 | 4603985 |
| LOTUS | LTS0072697 |
| wikiData | Q104196051 |