[(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] 2-methylpropanoate
Internal ID | 3554454c-d393-4b09-8637-f6ed5705fb80 |
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] 2-methylpropanoate |
SMILES (Canonical) | CC(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)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/C32H42O11/c1-14(2)26(38)42-27-28(4)18-10-19(34)30(6)24(31(18,13-40-27)20(35)11-21(28)41-15(3)33)23(36)25(37)29(5)17(16-7-8-39-12-16)9-22-32(29,30)43-22/h7-8,12,14,17-22,24-25,27,34-35,37H,9-11,13H2,1-6H3/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28+,29+,30+,31+,32+/m0/s1 |
InChI Key | IWWHKSITDUTKRB-XAJGAXQBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H42O11 |
Molecular Weight | 602.70 g/mol |
Exact Mass | 602.27271215 g/mol |
Topological Polar Surface Area (TPSA) | 165.00 Ų |
XlogP | 1.70 |
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] 2-methylpropanoate 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] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/3aebe4b0-85a7-11ee-91d6-0974e25648df.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.70% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.92% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.15% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.65% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.83% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.67% | 89.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.92% | 85.14% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.80% | 90.17% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.61% | 97.28% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.78% | 91.19% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.72% | 92.62% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.69% | 86.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.09% | 99.23% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.83% | 95.71% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.20% | 96.77% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.64% | 94.00% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.63% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.66% | 97.25% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.55% | 91.07% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.42% | 100.00% |
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 | 163072533 |
LOTUS | LTS0105644 |
wikiData | Q105121933 |