Trivirensol B
| Internal ID | 8dd2e4fb-d391-4c62-b9d7-c4bae9fe1478 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | (5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-hydroxy-9-[[(E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid |
| SMILES (Canonical) | CC(C)C1CCC2=C(C1C=C(CO)C(=O)OCC3(CCC(C4C3C(=O)OCC(=C4)C(=O)OCC5(CCC(C6C5C(=O)OCC(=C6)C(=O)O)C(C)C)O)C(C)C)O)C(=O)OC2 |
| SMILES (Isomeric) | CC(C)[C@H]1CCC2=C([C@@H]1/C=C(\CO)/C(=O)OC[C@@]3(CC[C@@H]([C@@H]4[C@@H]3C(=O)OCC(=C4)C(=O)OC[C@@]5(CC[C@@H]([C@@H]6[C@@H]5C(=O)OCC(=C6)C(=O)O)C(C)C)O)C(C)C)O)C(=O)OC2 |
| InChI | InChI=1S/C45H60O15/c1-22(2)29-8-7-25-17-56-41(51)35(25)32(29)13-26(16-46)39(49)59-20-44(54)12-10-31(24(5)6)34-15-28(19-58-43(53)37(34)44)40(50)60-21-45(55)11-9-30(23(3)4)33-14-27(38(47)48)18-57-42(52)36(33)45/h13-15,22-24,29-34,36-37,46,54-55H,7-12,16-21H2,1-6H3,(H,47,48)/b26-13+/t29-,30-,31-,32-,33-,34-,36-,37-,44-,45-/m1/s1 |
| InChI Key | YWJHSQZZKWLTCN-FEQABAOJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C45H60O15 |
| Molecular Weight | 840.90 g/mol |
| Exact Mass | 840.39322120 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | 3.50 |
| Trivirensol B |
| BDBM50509324 |
| 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 | 94.98% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.58% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.65% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.37% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 88.48% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.31% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.96% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.57% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.94% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.74% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.43% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.16% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.60% | 96.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.58% | 93.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.48% | 92.62% |
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 | 145721278 |
| LOTUS | LTS0131099 |
| wikiData | Q105366769 |