3-hydroxy-3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
| Internal ID | 61a11c31-ba1c-458c-a785-0645981c7f71 |
| 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 | 3-hydroxy-3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid |
| SMILES (Canonical) | CC12CCC(CC1CCC3C2CCC4(C3CCC4C(C)(CC(=O)O)O)C)O |
| SMILES (Isomeric) | CC12CCC(CC1CCC3C2CCC4(C3CCC4C(C)(CC(=O)O)O)C)O |
| InChI | InChI=1S/C23H38O4/c1-21-10-8-15(24)12-14(21)4-5-16-17-6-7-19(23(3,27)13-20(25)26)22(17,2)11-9-18(16)21/h14-19,24,27H,4-13H2,1-3H3,(H,25,26) |
| InChI Key | RAJWFJLYEVWRML-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H38O4 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of 3-hydroxy-3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e7e74c60-860f-11ee-83b0-4bb03e38eb82.jpg "2D Structure of 3-hydroxy-3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.71% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.24% | 96.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.36% | 98.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.02% | 90.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.50% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.72% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.17% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.11% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.48% | 96.43% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.64% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.64% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.42% | 89.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.73% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 80.87% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.75% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.63% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 80.14% | 96.01% |
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.
| Digitalis purpurea |
| PubChem | 14189858 |
| LOTUS | LTS0197141 |
| wikiData | Q105232659 |