17-(3-Hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | e9e2058a-3b85-4bcf-863b-8e7be7e2a67f |
| 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 | 17-(3-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)C(C)CC(C(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)O |
| SMILES (Isomeric) | CC(C)C(C)CC(C(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)O |
| InChI | InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-20,22-26,30H,7-16H2,1-6H3 |
| InChI Key | XGIZPVUTLMXXTK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O2 |
| Molecular Weight | 416.70 g/mol |
| Exact Mass | 416.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.90 |
| There are no found synonyms. |
![2D Structure of 17-(3-Hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/fda8c240-8757-11ee-bf5f-91a5838cbda1.jpg "2D Structure of 17-(3-Hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one")
| 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 | 97.54% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.45% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.68% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.96% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.69% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.54% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.60% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.41% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.12% | 96.43% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.77% | 85.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.81% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.61% | 93.03% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.84% | 93.18% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.41% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.02% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.26% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.06% | 94.45% |
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.
| Arabidopsis thaliana |
| PubChem | 74089750 |
| LOTUS | LTS0068808 |
| wikiData | Q105327625 |