(1S,4R,7R,8S,12R)-7-(3-chloroprop-1-en-2-yl)-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
| Internal ID | abd8209d-24c8-424b-bf04-4d16a970ae8a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1S,4R,7R,8S,12R)-7-(3-chloroprop-1-en-2-yl)-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one |
| SMILES (Canonical) | CC12CCC(C1CC3=C(O2)C4CC(C3=O)(CO4)O)C(=C)CCl |
| SMILES (Isomeric) | C[C@@]12CC[C@H]([C@@H]1CC3=C(O2)[C@@H]4C[C@](C3=O)(CO4)O)C(=C)CCl |
| InChI | InChI=1S/C17H21ClO4/c1-9(7-18)10-3-4-16(2)12(10)5-11-14(22-16)13-6-17(20,8-21-13)15(11)19/h10,12-13,20H,1,3-8H2,2H3/t10-,12-,13-,16+,17+/m0/s1 |
| InChI Key | ULIMJJCKZUDUCO-AWKHGQQRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H21ClO4 |
| Molecular Weight | 324.80 g/mol |
| Exact Mass | 324.1128368 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (1S,4R,7R,8S,12R)-7-(3-chloroprop-1-en-2-yl)-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/17177760-8599-11ee-b7ff-659b62a89ad5.jpg "2D Structure of (1S,4R,7R,8S,12R)-7-(3-chloroprop-1-en-2-yl)-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.99% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.33% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.91% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.79% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.57% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.79% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 87.24% | 89.76% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.14% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.56% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.12% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.01% | 100.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.73% | 86.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.07% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.92% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.60% | 89.00% |
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 | 162820566 |
| LOTUS | LTS0132247 |
| wikiData | Q105275162 |