(1S,2S,6S,7R,8R,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid
| Internal ID | 348ac165-1cf2-4983-b02b-984c438ed492 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,2S,6S,7R,8R,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[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)CC2O |
| 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)C[C@@H]2O |
| InChI | InChI=1S/C27H36O5/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/h4-6,8-9,18-21,28H,7,10-16H2,1-3H3,(H,30,31)/t18-,19+,20-,21-,24-,25-,26-,27-/m0/s1 |
| InChI Key | WWVRZFRQYUNQBN-KHZBVFSQSA-N |
| Popularity | 0 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 | 5.60 |
| There are no found synonyms. |
![2D Structure of (1S,2S,6S,7R,8R,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6f225340-8614-11ee-8bf8-e971be7fb9b4.jpg "2D Structure of (1S,2S,6S,7R,8R,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid")
| 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 | 97.44% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.90% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.38% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.19% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.20% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.34% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.67% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.24% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.49% | 96.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.37% | 92.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.37% | 82.69% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.55% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.87% | 97.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.69% | 83.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.90% | 96.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.43% | 94.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.85% | 93.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.88% | 91.07% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 83.04% | 97.53% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.96% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 81.86% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.48% | 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 | 102176185 |
| LOTUS | LTS0094512 |
| wikiData | Q105314373 |