3,6-Dihydroxy-17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
| Internal ID | 0576872e-30ff-4f73-b69b-bc735a2c50e3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 3,6-dihydroxy-17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-23,25,28-30H,6-14H2,1-5H3 |
| InChI Key | FHNDIJNVQICWKQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46O4 |
| Molecular Weight | 434.70 g/mol |
| Exact Mass | 434.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of 3,6-Dihydroxy-17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/c17b2c30-868e-11ee-bbdc-c941c1b82ef2.jpg "2D Structure of 3,6-Dihydroxy-17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one")
| 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 | 97.31% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.43% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.15% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.36% | 97.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 91.16% | 95.88% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.64% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.59% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.77% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.83% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.14% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.05% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.64% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.14% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.28% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.63% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.33% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.30% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.26% | 94.75% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.27% | 95.92% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.17% | 98.10% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.15% | 89.34% |
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 | 73721174 |
| LOTUS | LTS0071313 |
| wikiData | Q104995355 |