methyl 2-[(1S,5R,6R,13R,14S,16S)-14-acetyloxy-6-(furan-3-yl)-13-hydroxy-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 | 724bee7a-5ab4-43f7-afc8-265374db6005 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
IUPAC Name | methyl 2-[(1S,5R,6R,13R,14S,16S)-14-acetyloxy-6-(furan-3-yl)-13-hydroxy-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)OC1C(C(C2(C3=C(CC1(C2=O)O)C4=CC(=O)OC(C4(CC3)C)C5=COC=C5)C)CC(=O)OC)(C)C |
SMILES (Isomeric) | CC(=O)O[C@@H]1[C@@]2(CC3=C(CC[C@@]4(C3=CC(=O)O[C@H]4C5=COC=C5)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)O |
InChI | InChI=1S/C29H34O9/c1-15(30)37-25-26(2,3)20(12-21(31)35-6)28(5)18-7-9-27(4)19(17(18)13-29(25,34)24(28)33)11-22(32)38-23(27)16-8-10-36-14-16/h8,10-11,14,20,23,25,34H,7,9,12-13H2,1-6H3/t20-,23-,25-,27+,28+,29-/m0/s1 |
InChI Key | NYVMDXPRKJHQJG-VJNJTTOKSA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H34O9 |
Molecular Weight | 526.60 g/mol |
Exact Mass | 526.22028266 g/mol |
Topological Polar Surface Area (TPSA) | 129.00 Ų |
XlogP | 1.80 |
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 | 98.81% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.65% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.33% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.75% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.06% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.89% | 86.33% |
CHEMBL3038469 | P24941 | CDK2/Cyclin A | 88.63% | 91.38% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.26% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.21% | 100.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.97% | 94.33% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.24% | 91.24% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.87% | 94.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.20% | 99.23% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.72% | 91.19% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.07% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 81.50% | 98.95% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.31% | 82.38% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.22% | 95.71% |
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 |
PubChem | 101280238 |
LOTUS | LTS0056542 |
wikiData | Q105187723 |