[3,11-Dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
| Internal ID | 8064f865-4b60-4e80-a42c-409dea0f46ae |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [3,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CC=C2C1(C(C(C3=C2CCC4C3(CCC(C4(C)C)O)C)O)OC(=O)C)C |
| SMILES (Isomeric) | CC(C)C(=C)CCC(C)C1CC=C2C1(C(C(C3=C2CCC4C3(CCC(C4(C)C)O)C)O)OC(=O)C)C |
| InChI | InChI=1S/C32H50O4/c1-18(2)19(3)10-11-20(4)23-13-14-24-22-12-15-25-30(6,7)26(34)16-17-31(25,8)27(22)28(35)29(32(23,24)9)36-21(5)33/h14,18,20,23,25-26,28-29,34-35H,3,10-13,15-17H2,1-2,4-9H3 |
| InChI Key | PRISCJRLFPNPOU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O4 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of [3,11-Dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3a8829e0-834e-11ee-bcb8-499dc3bed756.jpg "2D Structure of [3,11-Dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate")
| 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 | 98.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.70% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.56% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.29% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.40% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.67% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.09% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.83% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.59% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.77% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.19% | 93.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.15% | 89.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.25% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.68% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.25% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.04% | 98.10% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.81% | 82.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.00% | 90.17% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.32% | 90.24% |
| CHEMBL5028 | O14672 | ADAM10 | 80.11% | 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 | 14633174 |
| LOTUS | LTS0204296 |
| wikiData | Q105213732 |