(5Z,7E)-(1S,3R)-18-acetoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
| Internal ID | 4a119f0b-9523-4e82-bf46-88201940af65 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Vitamin D and derivatives |
| IUPAC Name | [(3R,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]methyl acetate |
| SMILES (Canonical) | CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)COC(=O)C |
| SMILES (Isomeric) | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)COC(=O)C |
| InChI | InChI=1S/C29H46O5/c1-19(8-6-14-28(4,5)33)25-12-13-26-22(9-7-15-29(25,26)18-34-21(3)30)10-11-23-16-24(31)17-27(32)20(23)2/h10-11,19,24-27,31-33H,2,6-9,12-18H2,1,3-5H3/b22-10+,23-11-/t19-,24-,25-,26+,27+,29+/m1/s1 |
| InChI Key | WWUMIPQKNPFIAD-AMXJZHMKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O5 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 4.20 |
| 18-acetoxy-1alpha,25-dihydroxyvitamin D3 |
| 18-acetoxy-1alpha,25-dihydroxyvitamin D3 / 18-acetoxy-1alpha,25-dihydroxycholecalciferol |
| LMST03020414 |
| CHEBI:73917 |
| 8-acetoxy-1alpha,25-dihydroxycholecalciferol |
| Q27144240 |
| (1S,3R,5Z,7E)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-18-yl acetate |
| [(3R,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7a-hexahydro-1H-inden-3a-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 |
|---|---|---|---|---|
| CHEMBL1977 | P11473 | Vitamin D receptor | 99.42% | 99.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.61% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.20% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.67% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 95.07% | 98.03% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.66% | 85.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.43% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.24% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.72% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.30% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.96% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.45% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.30% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.00% | 97.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.14% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.05% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.79% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.95% | 89.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.64% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.96% | 98.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.15% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.71% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.23% | 93.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.02% | 94.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.52% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.36% | 95.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.33% | 95.58% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.16% | 99.35% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.10% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.82% | 98.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.35% | 94.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.04% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9547521 |
| LOTUS | LTS0131876 |
| wikiData | Q27144240 |