[17-[5-(Furan-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
| Internal ID | 77c474b1-d0a7-4349-bd73-381bd210e719 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids |
| IUPAC Name | [17-[5-(furan-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O14S3/c1-17(19-10-13-41-16-19)6-7-18(2)20-8-11-30(5)22-14-23(42-45(32,33)34)25-26(31)27(44-47(38,39)40)24(43-46(35,36)37)15-28(25,3)21(22)9-12-29(20,30)4/h9-10,13,16-18,20,22-27,31H,6-8,11-12,14-15H2,1-5H3,(H,32,33,34)(H,35,36,37)(H,38,39,40) |
| InChI Key | VBJAXYUZSQSFTC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H46O14S3 |
| Molecular Weight | 726.90 g/mol |
| Exact Mass | 726.20496966 g/mol |
| Topological Polar Surface Area (TPSA) | 249.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [17-[5-(Furan-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/31756f30-85ff-11ee-924f-e9fd6d652786.jpg "2D Structure of [17-[5-(Furan-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.03% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.57% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.44% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.91% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.62% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.89% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.53% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.61% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.56% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.37% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.35% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.08% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.79% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.58% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.02% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.20% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.82% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.29% | 96.90% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.46% | 97.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.19% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.29% | 91.19% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.08% | 92.78% |
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 | 74052665 |
| LOTUS | LTS0126206 |
| wikiData | Q105283266 |