1-O-Deacetylohchinolide A
| Internal ID | ad2f2601-d0f3-4209-9cbf-6a084894ab9d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-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(=O)CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)O)C)OC(=O)C7=CC=CC=C7)C |
| SMILES (Isomeric) | CC1=C2[C@H](C[C@H]1C3=COC=C3)OC(=O)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 |
| InChI | InChI=1S/C35H40O9/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/h6-12,16,22-26,29-31,37H,13-15,17H2,1-5H3/t22-,23+,24-,25+,26-,29-,30+,31-,33-,34+,35-/m1/s1 |
| InChI Key | AWJAWGVIFNYCFB-QCESWYFESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H40O9 |
| Molecular Weight | 604.70 g/mol |
| Exact Mass | 604.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 3.90 |
| CHEMBL452119 |
| 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 | 98.70% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.11% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 97.36% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.22% | 98.95% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 97.12% | 87.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.72% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.63% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.17% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.03% | 83.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.58% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.11% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.58% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.54% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 87.17% | 97.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.75% | 92.98% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.27% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.73% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.18% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.98% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.81% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.04% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.52% | 91.19% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.13% | 97.36% |
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 | 11296398 |
| NPASS | NPC118086 |
| ChEMBL | CHEMBL452119 |
| LOTUS | LTS0230150 |
| wikiData | Q104920062 |