[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] benzoate
| Internal ID | 96a3424d-87c7-48c5-becb-0a662a510688 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] benzoate |
| SMILES (Canonical) | CC1=C2C(CC1C3=COC=C3)OC(CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)O)C)OC(=O)C7=CC=CC=C7)C)O |
| SMILES (Isomeric) | CC1=C2[C@H](C[C@H]1C3=COC=C3)O[C@H](C[C@H]4[C@]2([C@@H]([C@H]5[C@@H]6[C@@]4([C@H](C[C@H]([C@]6(CO5)C)OC(=O)C)O)C)OC(=O)C7=CC=CC=C7)C)O |
| InChI | InChI=1S/C35H42O9/c1-18-22(21-11-12-40-16-21)13-23-28(18)35(5)24(14-27(38)43-23)34(4)25(37)15-26(42-19(2)36)33(3)17-41-29(30(33)34)31(35)44-32(39)20-9-7-6-8-10-20/h6-12,16,22-27,29-31,37-38H,13-15,17H2,1-5H3/t22-,23+,24-,25+,26-,27-,29-,30+,31-,33-,34+,35-/m1/s1 |
| InChI Key | YVLWZIULQNWYGW-GWFJOCPGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H42O9 |
| Molecular Weight | 606.70 g/mol |
| Exact Mass | 606.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/78befdf0-844c-11ee-b2ef-8b9a25222d98.jpg "2D Structure of [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.78% | 90.17% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 98.44% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.03% | 86.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 96.35% | 87.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.89% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.08% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.09% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.06% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.16% | 83.00% |
| CHEMBL5028 | O14672 | ADAM10 | 88.40% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.59% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.84% | 89.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.45% | 89.44% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.17% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.91% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.22% | 97.14% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.21% | 92.98% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.87% | 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 | 100945036 |
| LOTUS | LTS0216062 |
| wikiData | Q105365582 |