[(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-12,19,20-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 | 6f0da706-cc38-4bce-bd9d-c9156f987c86 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
IUPAC Name | [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-12,19,20-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)O)O)C(=O)CC5(C46C(O6)CC5C7=COC=C7)C)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)O)O)C(=O)C[C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)C)O)C |
InChI | InChI=1S/C32H42O11/c1-14(2)26(38)42-27-29(5)19-10-20(35)30(6)23(31(19,13-40-27)24(37)22(36)25(29)41-15(3)33)18(34)11-28(4)17(16-7-8-39-12-16)9-21-32(28,30)43-21/h7-8,12,14,17,19-25,27,35-37H,9-11,13H2,1-6H3/t17-,19-,20+,21+,22+,23-,24-,25+,27+,28-,29+,30+,31-,32+/m0/s1 |
InChI Key | BZYVFOWGXATCDG-VMELUAKNSA-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 | 1.30 |
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 |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.74% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.27% | 91.11% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.30% | 96.77% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.79% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 94.85% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.24% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.90% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.84% | 89.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.27% | 85.14% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.18% | 90.17% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.41% | 91.19% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.55% | 86.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.52% | 99.23% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.37% | 93.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.82% | 94.00% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.61% | 100.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.49% | 92.62% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.14% | 95.71% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.14% | 82.69% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.05% | 98.75% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.70% | 97.28% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.45% | 97.14% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.79% | 95.89% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.44% | 91.24% |
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 | 163188758 |
LOTUS | LTS0204753 |
wikiData | Q104950765 |