(2R)-2-[(8S,9S,10R,13S,14S,16R,17R)-16-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
| Internal ID | 8c6d7f95-6a11-4dc7-bd51-3e7cef51ce32 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (2R)-2-[(8S,9S,10R,13S,14S,16R,17R)-16-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O4/c1-16(2)17(3)6-8-21(26(31)32)25-24(30)15-23-20-9-7-18-14-19(29)10-12-27(18,4)22(20)11-13-28(23,25)5/h14,16,20-25,30H,3,6-13,15H2,1-2,4-5H3,(H,31,32)/t20-,21-,22+,23+,24-,25+,27+,28+/m1/s1 |
| InChI Key | FGCGTKUXPJXKFG-HMDLEEDGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O4 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(8S,9S,10R,13S,14S,16R,17R)-16-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/14dce9b0-8669-11ee-a37e-cd9e3651cefa.jpg "2D Structure of (2R)-2-[(8S,9S,10R,13S,14S,16R,17R)-16-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.67% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.59% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.58% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.81% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.27% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.34% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.37% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.45% | 96.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.76% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.62% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.42% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.89% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.76% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.73% | 90.71% |
| CHEMBL1940 | Q13936 | Voltage-gated L-type calcium channel alpha-1C subunit | 83.62% | 86.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.53% | 82.69% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.25% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.14% | 94.08% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 24745370 |
| LOTUS | LTS0052942 |
| wikiData | Q104994807 |