[(1R,2S,4R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate
| Internal ID | fccd11d5-7a0d-4cb6-a8ac-f86f7f0bf79f |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(1R,2S,4R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C(C4(C3OC5C4=C(C(=O)C5)C)C)CC(=O)OC)C)C)OC(=O)C |
| SMILES (Isomeric) | CC=C(C)C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C(C(=O)C5)C)C)CC(=O)OC)C)C)OC(=O)C |
| InChI | InChI=1S/C30H40O9/c1-9-14(2)27(34)39-21-12-20(37-16(4)31)28(5)13-36-24-25(28)29(21,6)19(11-22(33)35-8)30(7)23-15(3)17(32)10-18(23)38-26(24)30/h9,18-21,24-26H,10-13H2,1-8H3/t18-,19-,20-,21+,24-,25+,26-,28-,29+,30-/m1/s1 |
| InChI Key | LGQIDAUSKKGKHE-LFZTXVPQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O9 |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 544.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/9196fab0-85f1-11ee-8910-3bab4bf48027.jpg "2D Structure of [(1R,2S,4R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate")
| 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 | 97.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.85% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.38% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.50% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.16% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.33% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.84% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.27% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.37% | 93.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.03% | 97.47% |
| CHEMBL5028 | O14672 | ADAM10 | 84.92% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.68% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.58% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.51% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.28% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.50% | 97.14% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.14% | 80.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.90% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.49% | 98.95% |
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 | 162999362 |
| LOTUS | LTS0010936 |
| wikiData | Q105151521 |