4,24-Dimethyl-5alpha-cholest-8(9),24(25)-dien-12beta-acetoxy-3beta-ol-29-oic acid
| Internal ID | 2ea06ef0-85f7-40a0-9946-e15013e0c6ee |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,4S,5R,10S,12R,13R,14S,17R)-12-acetyloxy-17-(5,6-dimethylhept-5-en-2-yl)-3-hydroxy-4,10,13-trimethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid |
| SMILES (Canonical) | CC(CCC(=C(C)C)C)C1CCC2C1(C(CC3=C2CCC4C3(CCC(C4(C)C(=O)O)O)C)OC(=O)C)C |
| SMILES (Isomeric) | CC(CCC(=C(C)C)C)[C@H]1CC[C@@H]2[C@@]1([C@@H](CC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)OC(=O)C)C |
| InChI | InChI=1S/C32H50O5/c1-18(2)19(3)9-10-20(4)23-12-13-24-22-11-14-26-30(6,16-15-27(34)32(26,8)29(35)36)25(22)17-28(31(23,24)7)37-21(5)33/h20,23-24,26-28,34H,9-17H2,1-8H3,(H,35,36)/t20?,23-,24+,26-,27+,28-,30-,31-,32+/m1/s1 |
| InChI Key | CRDYVWAQFABEKM-HPCGQXGASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O5 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 7.70 |
| There are no found synonyms. |
| 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 | 98.18% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.74% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.78% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.85% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.34% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.34% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.86% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.33% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.31% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.99% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.14% | 98.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.67% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.97% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.99% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.82% | 97.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.65% | 85.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.81% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.74% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.63% | 89.00% |
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.
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| There are no matching plants. |
| PubChem | 139587736 |
| LOTUS | LTS0073429 |
| wikiData | Q77572958 |