[(1S,2R,4R,5R,6S,8R,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-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 | 0f606290-e819-4b06-a7a8-98e3f9fa647a |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
IUPAC Name | [(1S,2R,4R,5R,6S,8R,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-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(C(C2OC(=O)C)OC(=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@H]([C@H]2OC(=O)C)OC(=O)C)O)C(=O)[C@@H]([C@@]5(C46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)C |
InChI | InChI=1S/C34H44O13/c1-14(2)28(41)46-29-30(5)19-11-20(37)32(7)24(33(19,13-43-29)26(40)23(44-15(3)35)27(30)45-16(4)36)22(38)25(39)31(6)18(17-8-9-42-12-17)10-21-34(31,32)47-21/h8-9,12,14,18-21,23-27,29,37,39-40H,10-11,13H2,1-7H3/t18-,19-,20+,21+,23+,24-,25-,26-,27+,29-,30+,31+,32+,33-,34?/m0/s1 |
InChI Key | NVFHKAJEEUUJEX-JVVPTSNFSA-N |
Popularity | 0 references in papers |
Molecular Formula | C34H44O13 |
Molecular Weight | 660.70 g/mol |
Exact Mass | 660.27819145 g/mol |
Topological Polar Surface Area (TPSA) | 192.00 Ų |
XlogP | 1.30 |
There are no found synonyms. |
![2D Structure of [(1S,2R,4R,5R,6S,8R,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-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,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-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/ce2cb610-8411-11ee-bb13-6fa2aa64ae3e.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 | 98.76% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.26% | 94.45% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.97% | 90.17% |
CHEMBL2581 | P07339 | Cathepsin D | 95.92% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.73% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.28% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.03% | 97.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.77% | 85.14% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.71% | 89.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.33% | 96.77% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.06% | 91.19% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.26% | 97.25% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.13% | 86.33% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.29% | 97.28% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.74% | 99.23% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.63% | 92.62% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.51% | 95.71% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.93% | 94.73% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.39% | 94.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.69% | 82.69% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.34% | 100.00% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.01% | 93.00% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.87% | 96.47% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.68% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.39% | 95.89% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.23% | 98.75% |
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 | 163194110 |
LOTUS | LTS0182633 |
wikiData | Q105186215 |