3-Hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dienyl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one
| Internal ID | 6bf7e30f-4cc3-4567-8908-91ebad4e0acb |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles |
| IUPAC Name | 3-hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dienyl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H53NO7S/c1-7-9-10-12-15-26-19-27-21-44-34(36-27)24(5)29(38)20-28(37)16-13-11-14-17-30(43-35(26)42)33(41)32(40)25(6)31(39)23(4)18-22(3)8-2/h8,11,13-14,16,18-19,21,24-25,28-33,37-41H,7,9-10,12,15,17,20H2,1-6H3 |
| InChI Key | CGUNOWXWUXNOPE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H53NO7S |
| Molecular Weight | 631.90 g/mol |
| Exact Mass | 631.35427420 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 7.20 |
| There are no found synonyms. |
![2D Structure of 3-Hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dienyl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/f3383d00-85ef-11ee-a7f7-51d050dee10e.jpg "2D Structure of 3-Hexyl-12,14-dihydroxy-15-methyl-6-(1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dienyl)-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one")
| 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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.35% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.50% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.93% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.83% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.05% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.20% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.70% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.63% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.20% | 97.21% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.24% | 90.08% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 90.84% | 92.68% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.68% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.12% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.40% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.09% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.90% | 90.71% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.06% | 85.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.67% | 97.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.20% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.69% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.88% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.58% | 100.00% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 83.54% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.53% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.32% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.93% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.93% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.71% | 93.03% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.44% | 93.04% |
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.
| There are no matching plants. |
| PubChem | 73322513 |
| LOTUS | LTS0093323 |
| wikiData | Q103817732 |