Scopadulcic acid B
| Internal ID | ea565a47-20fa-4951-b2b6-ebad3fec9a3a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid |
| SMILES (Canonical) | CC12CCC3(C1)C(CC(C4C3(CCCC4(C)C(=O)O)C)OC(=O)C5=CC=CC=C5)CC2=O |
| SMILES (Isomeric) | C[C@]12CC[C@]3(C1)[C@@H](C[C@H]([C@@H]4[C@@]3(CCC[C@@]4(C)C(=O)O)C)OC(=O)C5=CC=CC=C5)CC2=O |
| InChI | InChI=1S/C27H34O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-19,21H,7,10-16H2,1-3H3,(H,30,31)/t18-,19+,21-,24-,25+,26-,27-/m0/s1 |
| InChI Key | DQBAMWXMUCSBLO-VSQBJKSGSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C27H34O5 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.20 |
| 114804-65-8 |
| ZEO70C5PFT |
| (1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid |
| UNII-ZEO70C5PFT |
| CHEMBL12514 |
| CCRIS 7113 |
| SCHEMBL1231542 |
| Q27295422 |
| (4R,4AR,5R,6AS,9S,11AS,11BS)-5-(BENZOYLOXY)TETRADECAHYDRO-4,9,11B-TRIMETHYL-8-OXO-9,11A-METHANO-11AH-CYCLOHEPTA(A)NAPHTHALENE-4-CARBOXYLIC ACID |
| 9,11a-Methano-11aH-cyclohepta(a)naphthalene-4-carboxylic acid, 5-(benzoyloxy)tetradecahydro-4,9,11b-trimethyl-, (4R-(4alpha,4aalpha,5beta,6abeta,9beta,11abeta,11bbeta))- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 94.81% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.36% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.38% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.12% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.74% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.40% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.58% | 96.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.70% | 92.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.25% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.04% | 94.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.66% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.43% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.01% | 93.03% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.41% | 83.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.26% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.31% | 95.50% |
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 | 11729855 |
| LOTUS | LTS0145737 |
| wikiData | Q27295422 |