[(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R,15R)-2,7-diacetyloxy-14-benzoyloxy-15-hydroxy-5,9-dimethyl-11-prop-1-en-2-yl-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] pyridine-3-carboxylate
| Internal ID | a9d9f846-8d72-4091-a9c3-6272b209a52a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R,15R)-2,7-diacetyloxy-14-benzoyloxy-15-hydroxy-5,9-dimethyl-11-prop-1-en-2-yl-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] pyridine-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H44N2O12/c1-23(2)30-16-17-31(53-36(48)27-12-8-7-9-13-27)43-34(30)41(6,57-40(43)51)39(55-38(50)29-15-11-19-45-22-29)42(56-26(5)47)20-24(3)33(32(42)35(43)52-25(4)46)54-37(49)28-14-10-18-44-21-28/h7-19,21-22,24,30-35,39-40,51H,1,20H2,2-6H3/t24-,30+,31+,32+,33-,34-,35+,39+,40+,41+,42+,43-/m0/s1 |
| InChI Key | LVWVAPVLBVCRDR-LNBXKIBWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H44N2O12 |
| Molecular Weight | 780.80 g/mol |
| Exact Mass | 780.28942484 g/mol |
| Topological Polar Surface Area (TPSA) | 187.00 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R,15R)-2,7-diacetyloxy-14-benzoyloxy-15-hydroxy-5,9-dimethyl-11-prop-1-en-2-yl-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/6b879990-859d-11ee-8967-d7aaee960922.jpg "2D Structure of [(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R,15R)-2,7-diacetyloxy-14-benzoyloxy-15-hydroxy-5,9-dimethyl-11-prop-1-en-2-yl-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] pyridine-3-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.23% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.49% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.21% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.23% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.95% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.75% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.03% | 94.08% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 90.26% | 97.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.00% | 97.79% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.63% | 93.10% |
| CHEMBL5028 | O14672 | ADAM10 | 86.65% | 97.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.56% | 83.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.99% | 94.80% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.83% | 96.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.32% | 81.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.36% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.09% | 91.07% |
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.
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| There are no matching plants. |
| PubChem | 10700429 |
| LOTUS | LTS0099697 |
| wikiData | Q105158107 |