Scopadulin
| Internal ID | 17bef295-4109-4e80-9952-0f3b91f1f9fd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | (1S,2S,6R,7R,8R,10R,12R,13R)-8-benzoyloxy-13-hydroxy-2,6,13-trimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid |
| SMILES (Canonical) | CC1(CCC23CC1CC2CC(C4C3(CCCC4(C)C(=O)O)C)OC(=O)C5=CC=CC=C5)O |
| SMILES (Isomeric) | C[C@]1(CC[C@]23C[C@H]1C[C@@H]2C[C@H]([C@@H]4[C@@]3(CCC[C@@]4(C)C(=O)O)C)OC(=O)C5=CC=CC=C5)O |
| InChI | InChI=1S/C27H36O5/c1-24(23(29)30)10-7-11-25(2)21(24)20(32-22(28)17-8-5-4-6-9-17)15-18-14-19-16-27(18,25)13-12-26(19,3)31/h4-6,8-9,18-21,31H,7,10-16H2,1-3H3,(H,29,30)/t18-,19-,20-,21+,24-,25+,26-,27+/m1/s1 |
| InChI Key | GXCQICDRLAVBPY-BDHNHABWSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C27H36O5 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.20 |
| 129058-58-8 |
| (1S,2S,6R,7R,8R,10R,12R,13R)-8-benzoyloxy-13-hydroxy-2,6,13-trimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid |
| (4alpha,5alpha,6beta,17alpha)-6-(Benzoyloxy)-17-hydroxy-4,17-dimethyl-9,15-cyclo-C,18-dinor-14,15-secoandrostane-4-carboxylic acid |
| 9,15-Cyclo-C,18-dinor-14,15-secoandrostane-4-carboxylic acid, 6-(benzoyloxy)-17-hydroxy-4,17-dimethyl-, (4alpha,5alpha,6beta,17alpha)- |
| 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 | 96.50% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.92% | 95.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 94.36% | 92.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.22% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.89% | 99.23% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 92.67% | 97.53% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.04% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.75% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.68% | 94.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.29% | 91.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.35% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.94% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.92% | 94.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.65% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.79% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.14% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.03% | 90.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.24% | 83.00% |
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.
| Scoparia dulcis |
| PubChem | 11385155 |
| LOTUS | LTS0225371 |
| wikiData | Q105023001 |