Chiapenine ES-II
| Internal ID | 8a5722d2-39fc-4d9d-982d-58ae1068bcd4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1S,3R,18S,19R,20R,21S,22S,24R,25R,26S)-22,25-diacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate |
| SMILES (Canonical) | CC(=O)OCC12C(C(C3C(C14C(C(C(=O)C2OC(=O)C)C(O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7 |
| SMILES (Isomeric) | CC(=O)OC[C@@]12[C@H]([C@H]([C@H]3[C@]([C@@]14[C@@H]([C@@H](C(=O)[C@H]2OC(=O)C)[C@@](O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7 |
| InChI | InChI=1S/C46H47NO18/c1-24(48)58-23-45-35(61-26(3)50)32(51)31-34(60-25(2)49)46(45)44(6,57)36(33(62-38(52)27-14-9-7-10-15-27)37(45)63-39(53)28-16-11-8-12-17-28)64-41(55)42(4,56)20-19-30-29(18-13-21-47-30)40(54)59-22-43(31,5)65-46/h7-18,21,31,33-37,56-57H,19-20,22-23H2,1-6H3/t31-,33+,34-,35-,36+,37+,42?,43+,44+,45-,46+/m1/s1 |
| InChI Key | SFNVOEKFHBIHJA-BLEJTOHSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C46H47NO18 |
| Molecular Weight | 901.90 g/mol |
| Exact Mass | 901.27931365 g/mol |
| Topological Polar Surface Area (TPSA) | 264.00 Ų |
| XlogP | 2.50 |
| CHEMBL510337 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.57% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.45% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.27% | 91.49% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.71% | 95.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.49% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.98% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.35% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 92.16% | 81.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.51% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.31% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.88% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.17% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.70% | 98.75% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.06% | 94.08% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.28% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.26% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.25% | 93.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.08% | 83.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.26% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.12% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.50% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.39% | 90.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.37% | 96.67% |
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.
| There are no matching plants. |
| PubChem | 11491470 |
| LOTUS | LTS0066247 |
| wikiData | Q105251893 |