2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
| Internal ID | 12b736b8-0cd3-4fae-ac07-fdb5032e1c58 |
| 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 | 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h11,14,19,21-22,25-26,32H,3,9-10,12-13,15-18H2,1-2,4-8H3,(H,33,34)/t21?,22-,25?,26+,29-,30-,31?/m1/s1 |
| InChI Key | ONFPYGOMAADWAT-SBLZDXABSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H48O3 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.70 |
| There are no found synonyms. |
![2D Structure of 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/dbd3ca90-8423-11ee-aac1-678482fdfc44.jpg "2D Structure of 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[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 | 99.07% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.45% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.09% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.74% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.68% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.14% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.34% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.10% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.25% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.69% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.47% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.99% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.48% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.45% | 90.71% |
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 | 5316445 |
| LOTUS | LTS0069807 |
| wikiData | Q105194654 |