(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | 03349efe-5d7d-495a-b818-0f76f46354c3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O5/c1-15(2)16(3)11-22(29)17(4)18-8-10-28(33)20-12-23(30)21-13-24(31)25(32)14-26(21,5)19(20)7-9-27(18,28)6/h12,15-19,21-22,24-25,29,31-33H,7-11,13-14H2,1-6H3/t16-,17+,18-,19+,21+,22-,24-,25+,26-,27-,28-/m1/s1 |
| InChI Key | UPQHDDLJIDVNJE-ZIMFWVPFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H46O5 |
| Molecular Weight | 462.70 g/mol |
| Exact Mass | 462.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/13e28df0-84bf-11ee-bf0d-31e25057418c.jpg "2D Structure of (2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.46% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.29% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.10% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.85% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.27% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.66% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.51% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.12% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.42% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.42% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.18% | 94.78% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.67% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.88% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.54% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.32% | 86.33% |
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 | 163185781 |
| LOTUS | LTS0199106 |
| wikiData | Q105276948 |