17-(3-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 421688de-ef25-4084-bcf6-cdaf73f552b2 |
| 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 | 17-(3-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C(C)CC(C(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O |
| SMILES (Isomeric) | CC(C)C(C)CC(C(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O |
| InChI | InChI=1S/C28H50O2/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/h17-26,29-30H,7-16H2,1-6H3 |
| InChI Key | ZHZKWZJLUNXOSN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H50O2 |
| Molecular Weight | 418.70 g/mol |
| Exact Mass | 418.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.30 |
| There are no found synonyms. |
![2D Structure of 17-(3-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/a006a590-863f-11ee-9508-abad78d00ac7.jpg "2D Structure of 17-(3-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.88% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.41% | 98.35% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.52% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.36% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.24% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.13% | 98.10% |
| CHEMBL238 | Q01959 | Dopamine transporter | 90.40% | 95.88% |
| CHEMBL268 | P43235 | Cathepsin K | 89.94% | 96.85% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.60% | 95.89% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 89.20% | 97.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.83% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 88.77% | 89.76% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.31% | 98.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.16% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.75% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.65% | 89.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.54% | 97.79% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.65% | 85.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.22% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.93% | 96.43% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.84% | 93.18% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.51% | 92.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.90% | 90.71% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.95% | 98.46% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.50% | 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.
To see more specific details click the taxa you are interested in.
| Abies pinsapo |
| Catharanthus roseus |
| Zea mays |
| PubChem | 73229502 |
| LOTUS | LTS0249062 |
| wikiData | Q105376153 |