17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
| Internal ID | c356fe9f-b17d-4f8e-b256-7b41523951b3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H50O5/c1-16(2)28(33,15-29)11-6-17(3)21-14-24(32)25-19-13-23(31)22-12-18(30)7-9-26(22,4)20(19)8-10-27(21,25)5/h16-25,29-33H,6-15H2,1-5H3 |
| InChI Key | URQOCKLOSGLGQT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H50O5 |
| Molecular Weight | 466.70 g/mol |
| Exact Mass | 466.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of 17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol](https://plantaedb.com/storage/docs/compounds/2023/11/fbf49c10-855b-11ee-9755-bf5280490b4f.jpg "2D Structure of 17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol")
| 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 | 98.10% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.62% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 97.42% | 98.10% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.59% | 95.58% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.12% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.26% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.52% | 89.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.37% | 95.93% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.84% | 99.35% |
| CHEMBL238 | Q01959 | Dopamine transporter | 92.34% | 95.88% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.98% | 82.69% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 91.44% | 95.92% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.37% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.46% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.31% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.21% | 85.31% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.77% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.65% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.22% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.54% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.48% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.12% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.04% | 98.05% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.81% | 97.29% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.04% | 94.75% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.97% | 97.23% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 83.43% | 87.16% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.19% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.19% | 92.86% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.32% | 92.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.09% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.01% | 90.08% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.79% | 95.51% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.58% | 93.56% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.37% | 97.63% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.22% | 98.35% |
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 | 72753431 |
| LOTUS | LTS0113400 |
| wikiData | Q105277974 |