dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-7-hydroxy-6-[(2S,4S,6R,9R,11S)-2-hydroxy-4-methoxy-11-methyl-7,10-dioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-14-(2-methylbutanoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
| Internal ID | f1957422-389e-4db7-acf3-0d734b240146 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-7-hydroxy-6-[(2S,4S,6R,9R,11S)-2-hydroxy-4-methoxy-11-methyl-7,10-dioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-14-(2-methylbutanoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(CC(CC8O7)OC)O)C(=O)OC)C(=O)OC)OC(=O)C |
| SMILES (Isomeric) | CCC(C)C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@H]([C@H]4[C@]([C@@H]3O)(C)[C@@]56C7CC([C@@]5(O6)C)[C@]8(C[C@H](C[C@H]8O7)OC)O)C(=O)OC)C(=O)OC)OC(=O)C |
| InChI | InChI=1S/C37H52O15/c1-9-16(2)29(40)51-20-12-21(49-17(3)38)35(31(42)46-8)15-47-24-27(35)34(20)14-48-25(30(41)45-7)26(34)32(4,28(24)39)37-23-11-19(33(37,5)52-37)36(43)13-18(44-6)10-22(36)50-23/h16,18-28,39,43H,9-15H2,1-8H3/t16?,18-,19?,20-,21+,22+,23?,24+,25-,26-,27+,28+,32-,33-,34+,35-,36-,37-/m0/s1 |
| InChI Key | ZMBSZFLUIUMZOK-WOPACFSYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H52O15 |
| Molecular Weight | 736.80 g/mol |
| Exact Mass | 736.33062095 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-7-hydroxy-6-[(2S,4S,6R,9R,11S)-2-hydroxy-4-methoxy-11-methyl-7,10-dioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-14-(2-methylbutanoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/dc5aaec0-8600-11ee-af8f-0ba3391b5329.jpg "2D Structure of dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-7-hydroxy-6-[(2S,4S,6R,9R,11S)-2-hydroxy-4-methoxy-11-methyl-7,10-dioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-14-(2-methylbutanoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate")
| 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 | 99.55% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.86% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.86% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.49% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.93% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.63% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.35% | 95.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.51% | 89.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.66% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.28% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.10% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.10% | 96.47% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 88.57% | 98.44% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.95% | 96.61% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.73% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.24% | 94.33% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.33% | 85.31% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.12% | 82.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.10% | 89.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 84.86% | 97.88% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.91% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.86% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.22% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.16% | 97.14% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.11% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.90% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.78% | 99.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.59% | 97.50% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.66% | 83.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.63% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.50% | 97.79% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.92% | 92.98% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.68% | 95.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.68% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.44% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.19% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.11% | 96.00% |
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.
To see more specific details click the taxa you are interested in.
| Azadirachta indica |
| PubChem | 54583360 |
| LOTUS | LTS0172771 |
| wikiData | Q105379331 |