[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15S,19R,20R,21S)-19,21-diacetyloxy-6-(furan-3-yl)-4,12,20-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-methylbutanoate
Internal ID | b6d4158b-9b7f-42c4-8ede-202de506be1f |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
IUPAC Name | [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15S,19R,20R,21S)-19,21-diacetyloxy-6-(furan-3-yl)-4,12,20-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-methylbutanoate |
SMILES (Canonical) | CCC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(C(C2OC(=O)C)O)OC(=O)C)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]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)O)OC(=O)C)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/C35H46O13/c1-8-15(2)29(42)47-30-31(5)20-12-21(38)33(7)25(34(20,14-44-30)28(46-17(4)37)24(40)27(31)45-16(3)36)23(39)26(41)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 | QPMNKWBNXWESEZ-MLTZNDQSSA-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. |
![2D Structure of [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15S,19R,20R,21S)-19,21-diacetyloxy-6-(furan-3-yl)-4,12,20-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-methylbutanoate 2D Structure of [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15S,19R,20R,21S)-19,21-diacetyloxy-6-(furan-3-yl)-4,12,20-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-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/0a549860-8599-11ee-934d-6bcca775db6e.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 | 98.20% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.08% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.89% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 96.48% | 98.95% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.14% | 90.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.72% | 97.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.54% | 96.77% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.43% | 97.28% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 88.81% | 97.79% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.60% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.56% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.27% | 95.71% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.04% | 91.19% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.36% | 83.82% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.06% | 92.62% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.70% | 96.00% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.28% | 93.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.17% | 94.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.06% | 85.14% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.85% | 94.73% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.71% | 98.75% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.33% | 95.89% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.77% | 91.24% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.59% | 99.23% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.56% | 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 |
Picrasma quassioides |
PubChem | 101931146 |
LOTUS | LTS0251095 |
wikiData | Q105191324 |