Scoparic acid B
| Internal ID | 74db3591-6beb-4591-89d4-a9b193ac0e70 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,4aR,5R,8R,8aR)-8-benzoyloxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | CC(=O)CCC1C(=C)CC(C2C1(CCCC2(C)C(=O)O)C)OC(=O)C3=CC=CC=C3 |
| SMILES (Isomeric) | CC(=O)CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C)OC(=O)C3=CC=CC=C3 |
| InChI | InChI=1S/C25H32O5/c1-16-15-20(30-22(27)18-9-6-5-7-10-18)21-24(3,19(16)12-11-17(2)26)13-8-14-25(21,4)23(28)29/h5-7,9-10,19-21H,1,8,11-15H2,2-4H3,(H,28,29)/t19-,20-,21-,24-,25-/m1/s1 |
| InChI Key | AHUXFULECQULHT-PNRNOZNXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H32O5 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 4.40 |
| CHEMBL478592 |
| BDBM50478550 |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.06% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.30% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.78% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.67% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.96% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.11% | 82.69% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.07% | 91.49% |
| CHEMBL5028 | O14672 | ADAM10 | 83.00% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.64% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.39% | 94.08% |
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.
| Scoparia dulcis |
| PubChem | 44584622 |
| LOTUS | LTS0070682 |
| wikiData | Q104912491 |