Meliatoxin B1
| Internal ID | 7a3a39b8-5cb8-422f-8154-23a5d68fd6e5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [19,20-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3,7-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2(C3CC(C4(C5CC(=O)C(C5(CC(=O)C4C3(CO1)C(C(C2OC(=O)C)OC(=O)C)O)C)C6=COC=C6)C)O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C2(C3CC(C4(C5CC(=O)C(C5(CC(=O)C4C3(CO1)C(C(C2OC(=O)C)OC(=O)C)O)C)C6=COC=C6)C)O)C |
| InChI | InChI=1S/C35H46O12/c1-8-16(2)30(42)47-31-34(7)23-12-24(40)33(6)22-11-20(38)25(19-9-10-43-14-19)32(22,5)13-21(39)27(33)35(23,15-44-31)28(41)26(45-17(3)36)29(34)46-18(4)37/h9-10,14,16,22-29,31,40-41H,8,11-13,15H2,1-7H3 |
| InChI Key | PGTAYRVRANEPEM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H46O12 |
| Molecular Weight | 658.70 g/mol |
| Exact Mass | 658.29892690 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 2.20 |
| 87617-81-0 |
| 24-Norchola-20,22-diene-4-carboxaldehyde, 2,3-bis(acetyloxy)-4,8-dimethyl-11,15-dioxo-21,23-epoxy-1,7,19-trihydroxy-, cyclic 4,19-(2-methyl-1-oxobutylacetal), (1-alpha,2-alpha,3-alpha,4-beta(alpha-S),5-alpha,7-alpha,13-alpha,17-alpha)- |
| DTXSID401007700 |
| 2,3-Bis(acetyloxy)-17-(furan-3-yl)-1,7-dihydroxy-4,8,13-trimethyl-11,16-dioxohexadecahydro-4,10-(methanooxymethano)cyclopenta[a]phenanthren-20-yl 2-methylbutanoate |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.07% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.66% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.18% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.08% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.46% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.48% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.39% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.34% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.74% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.95% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.91% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.63% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.26% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.07% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.22% | 97.79% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.24% | 89.34% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.61% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.92% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.45% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.34% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.77% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.15% | 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.
| Alstonia macrophylla |
| Melia azedarach |
| PubChem | 174647 |
| LOTUS | LTS0267491 |
| wikiData | Q104888615 |