Biexcisusin D, (rel)-
| Internal ID | 25a9cd28-80cf-42c5-9196-71ec743700ab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1S,1'S,3S,4R,4'R,6S,6'S,8S,8'S,9R,9'S,10S,10'S,11S,11'S,13R,13'R,17S)-6,6',11'-triacetyloxy-3,8,8'-trihydroxy-5,5,5',5',9,9'-hexamethyl-3',14,15',19-tetraoxospiro[18-oxatetracyclo[11.6.1.01,10.04,9]icosane-17,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-11-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(C3)O)(C)C)OC(=O)C)O)C)C(=O)OC5(CCC2=O)C6CC(C7C8(C(CC(C(C8C(=O)CC7(C6)C5=O)(C)C)OC(=O)C)O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4[C@H](C3)O)(C)C)OC(=O)C)O)C)C(=O)O[C@@]5(CCC2=O)[C@H]6C[C@@H]([C@H]7[C@@]8([C@H](C[C@@H](C([C@H]8C(=O)C[C@]7(C6)C5=O)(C)C)OC(=O)C)O)C)OC(=O)C |
| InChI | InChI=1S/C48H66O16/c1-21(49)60-30-13-25-17-47(20-29(55)37-43(7,8)35(63-24(4)52)16-33(57)45(37,10)39(30)47)41(59)64-48(12-11-27(25)53)26-14-31(61-22(2)50)38-44(9)32(56)15-34(62-23(3)51)42(5,6)36(44)28(54)19-46(38,18-26)40(48)58/h25-26,29-39,55-57H,11-20H2,1-10H3/t25-,26-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,44+,45+,46-,47-,48-/m0/s1 |
| InChI Key | NAPTWLIZMNEUSP-KCHFDYNQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C48H66O16 |
| Molecular Weight | 899.00 g/mol |
| Exact Mass | 898.43508601 g/mol |
| Topological Polar Surface Area (TPSA) | 243.00 Ų |
| XlogP | 2.60 |
| Rel-Biexcisusin D |
| Biexcisusin D, (rel)- |
| CHEMBL1941087 |
| Q27137329 |
| 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 | 97.31% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.45% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.79% | 91.11% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.10% | 95.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.48% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.61% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.32% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.47% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.47% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.44% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.86% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.86% | 94.08% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.57% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.64% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.50% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.48% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.33% | 82.69% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.72% | 89.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.23% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.69% | 94.00% |
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.
| Isodon excisus |
| PubChem | 57403476 |
| LOTUS | LTS0182889 |
| wikiData | Q27137329 |