Methyl 2-[14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),9-dien-16-yl]acetate
Internal ID | 776330fe-27d2-4c46-9176-0e519f353bec |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
IUPAC Name | methyl 2-[14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),9-dien-16-yl]acetate |
SMILES (Canonical) | CC(=O)OC1C2CC3=C(CCC4(C3=CC(=O)OC4C5=COC=C5)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C |
SMILES (Isomeric) | CC(=O)OC1C2CC3=C(CCC4(C3=CC(=O)OC4C5=COC=C5)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C |
InChI | InChI=1S/C29H34O8/c1-15(30)36-26-18-11-17-19(29(5,24(18)33)21(27(26,2)3)13-22(31)34-6)7-9-28(4)20(17)12-23(32)37-25(28)16-8-10-35-14-16/h8,10,12,14,18,21,25-26H,7,9,11,13H2,1-6H3 |
InChI Key | BKTPMYGBCLUKSL-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H34O8 |
Molecular Weight | 510.60 g/mol |
Exact Mass | 510.22536804 g/mol |
Topological Polar Surface Area (TPSA) | 109.00 Ų |
XlogP | 2.60 |
There are no found synonyms. |
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 | 99.25% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.14% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.18% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.61% | 85.14% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.85% | 95.89% |
CHEMBL3038469 | P24941 | CDK2/Cyclin A | 89.79% | 91.38% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.72% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.63% | 86.33% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.98% | 94.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.92% | 94.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.86% | 91.19% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.83% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.47% | 95.56% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.64% | 99.23% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.22% | 90.17% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.18% | 91.24% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.32% | 89.00% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.85% | 95.71% |
CHEMBL2581 | P07339 | Cathepsin D | 81.23% | 98.95% |
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.
Cedrela odorata |
Xylocarpus granatum |
PubChem | 73811188 |
LOTUS | LTS0193208 |
wikiData | Q104937787 |