[(1S,4R,5R,6S,8R,10S,11S,12R,15R,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-methylbutanoate
Internal ID | 1b433a9e-0f14-4d95-9239-313e41488896 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
IUPAC Name | [(1S,4R,5R,6S,8R,10S,11S,12R,15R,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-methylbutanoate |
SMILES (Canonical) | CCC(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) | CCC(C)C(=O)OC1[C@]2([C@@H]([C@@H]([C@@H]([C@]3(C2C[C@H]([C@@]4(C3C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)CO1)O)OC(=O)C)OC(=O)C)C |
InChI | InChI=1S/C35H46O13/c1-8-15(2)29(42)47-30-31(5)20-12-21(38)33(7)25(34(20,14-44-30)27(41)24(45-16(3)36)28(31)46-17(4)37)23(39)26(40)32(6)19(18-9-10-43-13-18)11-22-35(32,33)48-22/h9-10,13,15,19-22,24-28,30,38,40-41H,8,11-12,14H2,1-7H3/t15?,19-,20?,21+,22+,24+,25?,26-,27-,28+,30?,31+,32+,33+,34-,35+/m0/s1 |
InChI Key | AYBKFVIPPCLFDH-XDVVAIQTSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H46O13 |
Molecular Weight | 674.70 g/mol |
Exact Mass | 674.29384152 g/mol |
Topological Polar Surface Area (TPSA) | 192.00 Ų |
XlogP | 1.70 |
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 | 98.64% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.73% | 90.17% |
CHEMBL2581 | P07339 | Cathepsin D | 97.58% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.28% | 97.25% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.21% | 83.82% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.15% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.99% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.02% | 89.00% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.91% | 97.28% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.83% | 86.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.83% | 85.14% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.29% | 95.71% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.36% | 96.77% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 85.22% | 97.79% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.66% | 94.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.45% | 91.19% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.03% | 94.73% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.06% | 92.62% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.88% | 98.75% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.72% | 82.69% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.70% | 96.47% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.01% | 99.23% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.46% | 100.00% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.44% | 93.00% |
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 | 5458627 |
LOTUS | LTS0069351 |
wikiData | Q105100302 |