[11-acetyloxy-1,3-dihydroxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
| Internal ID | 94c09e9a-875d-4529-a18e-b41e26e1bea7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [11-acetyloxy-1,3-dihydroxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2C1(CC(C3C2CC=C4C3(C(CC(C4)O)O)C)OC(=O)C)COC(=O)C |
| SMILES (Isomeric) | CC(C)C(=C)CCC(C)C1CCC2C1(CC(C3C2CC=C4C3(C(CC(C4)O)O)C)OC(=O)C)COC(=O)C |
| InChI | InChI=1S/C32H50O6/c1-18(2)19(3)8-9-20(4)26-12-13-27-25-11-10-23-14-24(35)15-29(36)31(23,7)30(25)28(38-22(6)34)16-32(26,27)17-37-21(5)33/h10,18,20,24-30,35-36H,3,8-9,11-17H2,1-2,4-7H3 |
| InChI Key | JELHDZMKFNKHCV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O6 |
| Molecular Weight | 530.70 g/mol |
| Exact Mass | 530.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of [11-acetyloxy-1,3-dihydroxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/062c8780-8723-11ee-9ae1-6dcd205d6fcb.jpg "2D Structure of [11-acetyloxy-1,3-dihydroxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl 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 | 99.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.60% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.60% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.13% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.18% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.84% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.29% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.74% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.98% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.80% | 99.17% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.58% | 91.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.28% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.20% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 83.03% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.69% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.56% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.15% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.68% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.30% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.07% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74397418 |
| LOTUS | LTS0025382 |
| wikiData | Q105126183 |