[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-21-acetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
Internal ID | e07071e1-3168-4d06-ae44-d3829393979d |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
IUPAC Name | [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-21-acetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate |
SMILES (Canonical) | CCC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(CC2OC(=O)C)O)C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)O)C)O)C |
SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]1[C@@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H](C[C@H]2OC(=O)C)O)C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)C |
InChI | InChI=1S/C33H44O11/c1-7-15(2)27(39)43-28-29(4)19-11-20(35)31(6)25(32(19,14-41-28)21(36)12-22(29)42-16(3)34)24(37)26(38)30(5)18(17-8-9-40-13-17)10-23-33(30,31)44-23/h8-9,13,15,18-23,25-26,28,35-36,38H,7,10-12,14H2,1-6H3/t15-,18+,19+,20-,21+,22-,23-,25+,26+,28+,29-,30-,31-,32-,33-/m1/s1 |
InChI Key | GFWAUGVHDIJBDI-NZEBTISYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H44O11 |
Molecular Weight | 616.70 g/mol |
Exact Mass | 616.28836222 g/mol |
Topological Polar Surface Area (TPSA) | 165.00 Ų |
XlogP | 2.10 |
There are no found synonyms. |
![2D Structure of [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-21-acetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate 2D Structure of [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-21-acetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/fa09cea0-85c2-11ee-b5ba-b9ece877ab27.jpg)
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 |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.37% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.98% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.69% | 90.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.12% | 97.09% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 91.65% | 97.28% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.47% | 97.25% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.01% | 83.82% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.14% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.42% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.36% | 86.33% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.50% | 92.62% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.68% | 95.71% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.55% | 85.14% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.37% | 91.19% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.96% | 94.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.67% | 96.00% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 82.54% | 97.79% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.25% | 89.50% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.69% | 98.75% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.54% | 100.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.20% | 99.23% |
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 | 162976936 |
LOTUS | LTS0176050 |
wikiData | Q105007833 |