[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-4,20,21-triacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
Internal ID | ff992152-8d54-4b41-a24b-c687c8ab0153 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
IUPAC Name | [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-4,20,21-triacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-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)OC(=O)C)C)O)C |
SMILES (Isomeric) | CC[C@@H](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([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)OC(=O)C)C)O)C |
InChI | InChI=1S/C37H48O14/c1-9-16(2)31(44)50-32-33(6)22-13-23(41)35(8)27(36(22,15-46-32)28(43)26(47-17(3)38)30(33)49-19(5)40)25(42)29(48-18(4)39)34(7)21(20-10-11-45-14-20)12-24-37(34,35)51-24/h10-11,14,16,21-24,26-30,32,41,43H,9,12-13,15H2,1-8H3/t16-,21+,22+,23-,24-,26-,27+,28+,29+,30-,32+,33-,34-,35-,36+,37-/m1/s1 |
InChI Key | AVSOCPWJWLVCAL-FNYJTGHVSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H48O14 |
Molecular Weight | 716.80 g/mol |
Exact Mass | 716.30440620 g/mol |
Topological Polar Surface Area (TPSA) | 198.00 Ų |
XlogP | 2.20 |
There are no found synonyms. |
![2D Structure of [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-4,20,21-triacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate 2D Structure of [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-4,20,21-triacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/43e2d130-8641-11ee-90ba-01ae3ffe1d19.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 |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.54% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.42% | 91.11% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.64% | 90.17% |
CHEMBL2581 | P07339 | Cathepsin D | 97.55% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.42% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.02% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.88% | 97.09% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.82% | 83.82% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.07% | 96.77% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 90.33% | 97.28% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.09% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.45% | 95.56% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.49% | 95.71% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.23% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.96% | 86.33% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 85.37% | 97.79% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.16% | 91.19% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.38% | 92.62% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.01% | 94.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.00% | 94.73% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.43% | 82.69% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.42% | 98.75% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.76% | 96.47% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.70% | 99.23% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.97% | 93.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.37% | 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 | 163185099 |
LOTUS | LTS0227182 |
wikiData | Q104919774 |