Methyl 23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-(2-methylpropanoyloxy)-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate
| Internal ID | 35e4f5ed-8417-4682-a6ea-81c8563fcedd |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | methyl 23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-(2-methylpropanoyloxy)-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate |
| SMILES (Canonical) | CC(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C5(C3OC6(C5(C7CC6C8(C=COC8O7)O)O)C)C)(C(=O)OC)OC)C)OC(=O)C |
| SMILES (Isomeric) | CC(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C5(C3OC6(C5(C7CC6C8(C=COC8O7)O)O)C)C)(C(=O)OC)OC)C)OC(=O)C |
| InChI | InChI=1S/C34H46O14/c1-15(2)24(36)46-19-12-18(45-16(3)35)28(4)13-43-21-22(28)31(19)14-44-33(41-8,26(37)40-7)25(31)29(5)23(21)48-30(6)17-11-20(34(29,30)39)47-27-32(17,38)9-10-42-27/h9-10,15,17-23,25,27,38-39H,11-14H2,1-8H3 |
| InChI Key | IXWCYJGQNFQVLK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H46O14 |
| Molecular Weight | 678.70 g/mol |
| Exact Mass | 678.28875614 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of Methyl 23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-(2-methylpropanoyloxy)-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/2478cbe0-86b6-11ee-9283-bbb26d0778ad.jpg "2D Structure of Methyl 23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-(2-methylpropanoyloxy)-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate")
| 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 | 97.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.69% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.71% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.47% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.74% | 97.25% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.42% | 85.30% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.15% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.40% | 89.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 90.06% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.60% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.38% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.98% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.31% | 99.23% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.30% | 97.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.02% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.74% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 83.70% | 97.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.05% | 95.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.73% | 97.06% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.84% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.75% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.71% | 89.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.67% | 91.07% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.66% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.56% | 86.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.21% | 94.00% |
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.
| Melia azedarach |
| PubChem | 74014916 |
| LOTUS | LTS0097989 |
| wikiData | Q105122537 |