[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
Internal ID | 5b89fd60-47b7-43db-a3be-573e961c5456 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
IUPAC Name | [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate |
SMILES (Canonical) | CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O |
SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]([C@@]23CO[C@@H]([C@@]1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)OC(=O)C)C)O)C)O)O |
InChI | InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25-,26+,27+,28+,29+,30+/m0/s1 |
InChI Key | NAHTXVIXCMUDLF-INZMSCSESA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H38O11 |
Molecular Weight | 574.60 g/mol |
Exact Mass | 574.24141202 g/mol |
Topological Polar Surface Area (TPSA) | 165.00 Ų |
XlogP | 0.70 |
There are no found synonyms. |
![2D Structure of [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate 2D Structure of [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e156c9c0-859b-11ee-9f47-35ff7a3935d8.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 | 98.23% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.52% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.49% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.06% | 89.00% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 91.06% | 97.28% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.32% | 95.56% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.39% | 91.19% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.78% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 86.66% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.15% | 85.14% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.79% | 99.23% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.90% | 100.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.78% | 94.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.55% | 90.17% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.26% | 94.08% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.01% | 92.62% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.81% | 82.69% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.04% | 95.71% |
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 | 124485151 |
LOTUS | LTS0230923 |
wikiData | Q105176247 |