(2R,6R)-6-[(3R,4S,5S,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
| Internal ID | b3be2ac3-f13b-4960-9d63-8102af7b1be3 |
| 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,6R)-6-[(3R,4S,5S,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-22,30H,1,7-14H2,2-6H3,(H,33,34)/t16-,17-,18+,19-,20+,21+,22-,28+,29-/m1/s1 |
| InChI Key | TXEJUZMIQVTZHO-FQUXZYTCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H42O5 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of (2R,6R)-6-[(3R,4S,5S,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7fc804a0-85e3-11ee-9a25-9f4586a9f02f.jpg "2D Structure of (2R,6R)-6-[(3R,4S,5S,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.15% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.42% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.07% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.22% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.61% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.78% | 93.67% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.07% | 98.10% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.65% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.49% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.99% | 90.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.43% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.31% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.15% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.10% | 91.07% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.96% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.37% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.15% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.23% | 99.23% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.86% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.68% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.91% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.90% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.78% | 95.89% |
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 | 163082419 |
| LOTUS | LTS0070444 |
| wikiData | Q105266650 |