11alpha-Acetoxygedunin
Internal ID | 83029b86-2d1e-4508-8657-9c099e0f1711 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
IUPAC Name | [(1S,2R,4S,7S,8S,10R,11R,12S,17R,19R)-10-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate |
SMILES (Canonical) | CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C45C(O4)C(=O)OC(C5(CC3OC(=O)C)C)C6=COC=C6)C)C)(C)C |
SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(C[C@H]3OC(=O)C)C)C6=COC=C6)C)C |
InChI | InChI=1S/C30H36O9/c1-15(31)36-18-13-28(6)23(17-9-11-35-14-17)38-25(34)24-30(28,39-24)29(7)21(37-16(2)32)12-19-26(3,4)20(33)8-10-27(19,5)22(18)29/h8-11,14,18-19,21-24H,12-13H2,1-7H3/t18-,19+,21-,22-,23+,24-,27+,28+,29-,30-/m1/s1 |
InChI Key | SHMUHJHCJILCGR-KLPCCFATSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C30H36O9 |
Molecular Weight | 540.60 g/mol |
Exact Mass | 540.23593272 g/mol |
Topological Polar Surface Area (TPSA) | 122.00 Ų |
XlogP | 3.60 |
CHEMBL503060 |
![2D Structure of 11alpha-Acetoxygedunin 2D Structure of 11alpha-Acetoxygedunin](https://plantaedb.com/storage/docs/compounds/2023/11/11alpha-acetoxygedunin.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 | 98.70% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.68% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.62% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.56% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.40% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.63% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.42% | 94.00% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.38% | 94.08% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.21% | 89.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.11% | 99.23% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.01% | 100.00% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.40% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.31% | 91.19% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.12% | 95.38% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.50% | 95.56% |
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.
Toona sinensis |
PubChem | 16086558 |
LOTUS | LTS0204039 |
wikiData | Q105253071 |