[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-3-phenylprop-2-enoate
| Internal ID | accc3f66-b7c6-4532-87dd-c259f0b403bf |
| 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)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1=C2C(CC1C3=COC=C3)OC(CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)OC(=O)C=CC7=CC=CC=C7)C)O)C)OC |
| 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)OC(=O)/C=C/C7=CC=CC=C7)C)O)C)OC |
| InChI | InChI=1S/C38H46O9/c1-21-25(24-14-15-43-19-24)16-26-32(21)38(5)27(17-31(42-6)46-26)37(4)29(47-30(40)13-12-23-10-8-7-9-11-23)18-28(45-22(2)39)36(3)20-44-33(34(36)37)35(38)41/h7-15,19,25-29,31,33-35,41H,16-18,20H2,1-6H3/b13-12+/t25-,26+,27-,28-,29+,31-,33-,34+,35-,36-,37+,38-/m1/s1 |
| InChI Key | ZMGNYWCAOWTGBZ-KGPIWROPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H46O9 |
| Molecular Weight | 646.80 g/mol |
| Exact Mass | 646.31418304 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 4.70 |
| 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)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/e57ac130-855f-11ee-9882-131de74ebd64.jpg "2D Structure of [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-3-phenylprop-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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.66% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.83% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 95.08% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.70% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.59% | 95.56% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 92.33% | 89.44% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.00% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.37% | 98.95% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 91.35% | 87.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.32% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.02% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.77% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.30% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.81% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 87.44% | 97.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.24% | 83.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.18% | 97.36% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.98% | 94.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.90% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.70% | 85.14% |
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 | 10794274 |
| LOTUS | LTS0151616 |
| wikiData | Q105379452 |