(1S,10S,12R,14S,17R)-8-chloro-5-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-12-hydroxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione
| Internal ID | 12035c9e-039d-420f-8cb8-abe2bc89a4ae |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (1S,10S,12R,14S,17R)-8-chloro-5-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-12-hydroxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H29ClO6/c1-6-13(2)9-14(3)7-8-16-10-17-18(12-30-16)19-20-23(28)31-15(4)11-25(20,29)32-24(19,5)22(27)21(17)26/h7-10,12-13,15,19-20,29H,6,11H2,1-5H3/b8-7+,14-9+/t13-,15+,19-,20+,24+,25-/m1/s1 |
| InChI Key | ICFWHHFUXCQUBQ-KKNMPVNESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H29ClO6 |
| Molecular Weight | 460.90 g/mol |
| Exact Mass | 460.1652663 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (1S,10S,12R,14S,17R)-8-chloro-5-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-12-hydroxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0e54cd40-854f-11ee-ab4c-eb768a02ad58.jpg "2D Structure of (1S,10S,12R,14S,17R)-8-chloro-5-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-12-hydroxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.55% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.28% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.10% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.88% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.60% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.22% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.04% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.47% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.01% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.76% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.44% | 96.61% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.25% | 92.86% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 87.05% | 96.12% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.03% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.91% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.82% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.12% | 95.93% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.12% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.03% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.71% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.92% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.07% | 97.14% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.25% | 97.78% |
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 | 162928355 |
| LOTUS | LTS0219050 |
| wikiData | Q105110945 |