3,6-Dihydroxy-17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
| Internal ID | 745f0a4d-e29b-4898-9c9c-e281ceeaae45 |
| 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-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O4/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/h15-17,19-23,28-30H,6-14H2,1-5H3 |
| InChI Key | ORFDVSJSIHWLNY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O4 |
| Molecular Weight | 432.60 g/mol |
| Exact Mass | 432.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of 3,6-Dihydroxy-17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/60e15020-8565-11ee-ae29-8d1f0d01cdf3.jpg "2D Structure of 3,6-Dihydroxy-17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[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 | 96.73% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.66% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.41% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.44% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.45% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.39% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.77% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.41% | 91.11% |
| CHEMBL238 | Q01959 | Dopamine transporter | 91.12% | 95.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.81% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.59% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.95% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.41% | 90.71% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.87% | 95.58% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.65% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.16% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.09% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.73% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.92% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.17% | 91.24% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.86% | 98.10% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.59% | 97.93% |
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 | 73096344 |
| LOTUS | LTS0129910 |
| wikiData | Q105197529 |