1-O-Deacetyl-1-O-benzoylohchinolide B
| Internal ID | 5ff75888-305e-4a23-a1f1-a0ff496fb126 |
| 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)-1,9,11,16-tetramethyl-12-[(E)-2-methylbut-2-enoyl]oxy-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] benzoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C4C1(C5=C(C(CC5OC(=O)C4)C6=COC=C6)C)C)C)OC(=O)C7=CC=CC=C7)OC(=O)C)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@@H]4[C@@]1(C5=C([C@@H](C[C@@H]5OC(=O)C4)C6=COC=C6)C)C)C)OC(=O)C7=CC=CC=C7)OC(=O)C)C |
| InChI | InChI=1S/C40H46O10/c1-8-21(2)36(43)50-35-33-34-38(5,20-46-33)29(47-23(4)41)18-30(49-37(44)24-12-10-9-11-13-24)39(34,6)28-17-31(42)48-27-16-26(25-14-15-45-19-25)22(3)32(27)40(28,35)7/h8-15,19,26-30,33-35H,16-18,20H2,1-7H3/b21-8+/t26-,27+,28-,29-,30+,33-,34+,35-,38-,39+,40-/m1/s1 |
| InChI Key | XAZZMXXFVRTLFW-MSEKIEPGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H46O10 |
| Molecular Weight | 686.80 g/mol |
| Exact Mass | 686.30909766 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 5.60 |
| CHEMBL506953 |
| 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 | 98.25% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.06% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.75% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.25% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.17% | 93.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 95.03% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.82% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 94.68% | 87.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.11% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.91% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.71% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.21% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.04% | 97.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.29% | 92.98% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.05% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.12% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.72% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 81.67% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.47% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.27% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.12% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.61% | 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 | 11433925 |
| NPASS | NPC126984 |
| ChEMBL | CHEMBL506953 |
| LOTUS | LTS0222783 |
| wikiData | Q105324262 |