(1R,2R,3S,6R,9S,10S,11S,12R)-6,9-dihydroxy-2-octyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid
| Internal ID | 6c187abf-ee15-4f61-aa7c-ace4b3c0672e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1R,2R,3S,6R,9S,10S,11S,12R)-6,9-dihydroxy-2-octyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid |
| SMILES (Canonical) | CCCCCCCCC1C2CC3C(C=C(C4(C3C2C1C=C4)O)C(=O)O)O |
| SMILES (Isomeric) | CCCCCCCC[C@@H]1[C@H]2C[C@@H]3[C@@H](C=C([C@@]4([C@H]3[C@H]2[C@H]1C=C4)O)C(=O)O)O |
| InChI | InChI=1S/C22H32O4/c1-2-3-4-5-6-7-8-13-14-9-10-22(26)17(21(24)25)12-18(23)16-11-15(13)19(14)20(16)22/h9-10,12-16,18-20,23,26H,2-8,11H2,1H3,(H,24,25)/t13-,14-,15+,16+,18+,19-,20+,22-/m0/s1 |
| InChI Key | QDCDHKOPSMMVOJ-FEJDPAOMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3S,6R,9S,10S,11S,12R)-6,9-dihydroxy-2-octyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f4b128c0-8532-11ee-a772-c1773d616e0a.jpg "2D Structure of (1R,2R,3S,6R,9S,10S,11S,12R)-6,9-dihydroxy-2-octyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.30% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.50% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.41% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.09% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.55% | 92.86% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.77% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.20% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.13% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.71% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.68% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.22% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.97% | 99.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.78% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.15% | 94.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.76% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.64% | 97.21% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.55% | 92.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.28% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.96% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.25% | 97.79% |
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.
| Beilschmiedia anacardioides |
| PubChem | 162845600 |
| LOTUS | LTS0122668 |
| wikiData | Q105218728 |