1-O-Deacetyl-1-O-tigloylohchinolide B
| Internal ID | 686fcae3-5baf-4ddc-8387-64c3bb59c639 |
| 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] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C4CC(=O)OC5CC(C(=C5C4(C3OC(=O)C(=CC)C)C)C)C6=COC=C6)C)C)OC(=O)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]4CC(=O)O[C@H]5C[C@H](C(=C5[C@@]4([C@@H]3OC(=O)/C(=C/C)/C)C)C)C6=COC=C6)C)C)OC(=O)C |
| InChI | InChI=1S/C38H48O10/c1-10-19(3)34(41)47-28-16-27(45-22(6)39)36(7)18-44-31-32(36)37(28,8)26-15-29(40)46-25-14-24(23-12-13-43-17-23)21(5)30(25)38(26,9)33(31)48-35(42)20(4)11-2/h10-13,17,24-28,31-33H,14-16,18H2,1-9H3/b19-10+,20-11+/t24-,25+,26-,27-,28+,31-,32+,33-,36-,37+,38-/m1/s1 |
| InChI Key | XIBRUGXOAJNWGD-RZCUOKHCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H48O10 |
| Molecular Weight | 664.80 g/mol |
| Exact Mass | 664.32474772 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 5.20 |
| CHEMBL507680 |
| 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 | 97.72% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.40% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.55% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.10% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.78% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.65% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.50% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.23% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.17% | 99.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.72% | 97.36% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.96% | 90.17% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.18% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.93% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.34% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.74% | 94.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.50% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.15% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.66% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.11% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.27% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.22% | 96.00% |
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 | 11181409 |
| NPASS | NPC29695 |
| ChEMBL | CHEMBL507680 |
| LOTUS | LTS0103884 |
| wikiData | Q105328403 |