6-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptanoic acid
| Internal ID | 6a4304c8-bc1c-444d-b90c-926ae6a9a159 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 6-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptanoic acid |
| SMILES (Canonical) | CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C |
| SMILES (Isomeric) | CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C |
| InChI | InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31) |
| InChI Key | ITZYGDKGRKKBSN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46O4 |
| Molecular Weight | 434.70 g/mol |
| Exact Mass | 434.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of 6-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d473a5c0-85f9-11ee-bcbe-27b39d5c7e18.jpg "2D Structure of 6-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptanoic 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 | 98.26% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.86% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.46% | 85.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.63% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.94% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.31% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.96% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.78% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.93% | 95.93% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.77% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.44% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.62% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.45% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.31% | 99.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.28% | 97.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.94% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.84% | 93.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 84.50% | 96.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.03% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.47% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.77% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.83% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 81.59% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.47% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.72% | 82.69% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.37% | 97.50% |
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 | 3376603 |
| LOTUS | LTS0229744 |
| wikiData | Q105120440 |