(+)-muqubilone B methyl ester
| Internal ID | f8b6d1b1-7c5e-40a9-8c45-a389510b731b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (2R)-2-[(3R,6R)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoate |
| SMILES (Canonical) | CC(C1CCC(OO1)(C)CCC=C(C)CCC(=O)C(C)(C)CCCC(=O)C)C(=O)OC |
| SMILES (Isomeric) | C[C@H]([C@H]1CC[C@@](OO1)(C)CC/C=C(\C)/CCC(=O)C(C)(C)CCCC(=O)C)C(=O)OC |
| InChI | InChI=1S/C25H42O6/c1-18(12-13-22(27)24(4,5)15-9-11-19(2)26)10-8-16-25(6)17-14-21(30-31-25)20(3)23(28)29-7/h10,20-21H,8-9,11-17H2,1-7H3/b18-10+/t20-,21-,25-/m1/s1 |
| InChI Key | RLNZNXBQJCWOKE-VPJHOPBLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H42O6 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 4.40 |
| methyl (2R)-2-[(3R,6R)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoate |
| RefChem:67455 |
| (+)-muqubilone B methyl ester |
| CHEMBL559635 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.61% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.14% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.95% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.68% | 96.77% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.86% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.63% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.73% | 92.88% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.43% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.24% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.96% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.38% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.37% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.17% | 98.95% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.09% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.24% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.06% | 93.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.76% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.10% | 96.90% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.72% | 89.34% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.50% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.31% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.30% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.77% | 95.56% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.55% | 97.47% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.23% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.82% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.79% | 96.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.73% | 85.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.43% | 96.47% |
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 | 25243600 |
| LOTUS | LTS0195995 |
| wikiData | Q105240397 |