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 | 1070d575-29bf-4995-b3e4-49f9e391de6d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 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) | |
| SMILES (Isomeric) | |
| 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 |
| InChI Key | ULIMJJCKZUDUCO-UHFFFAOYSA-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 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 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/ea028d80-864f-11ee-a39b-4722b4538208.jpg "2D Structure of 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 (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | + | 0.6182 | 61.82% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6992 | 69.92% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8957 | 89.57% |
| OATP1B3 inhibitior | + | 0.9563 | 95.63% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.5448 | 54.48% |
| BSEP inhibitior | - | 0.7431 | 74.31% |
| P-glycoprotein inhibitior | - | 0.8307 | 83.07% |
| P-glycoprotein substrate | - | 0.6429 | 64.29% |
| CYP3A4 substrate | + | 0.6606 | 66.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8616 | 86.16% |
| CYP3A4 inhibition | - | 0.9140 | 91.40% |
| CYP2C9 inhibition | - | 0.8786 | 87.86% |
| CYP2C19 inhibition | - | 0.8002 | 80.02% |
| CYP2D6 inhibition | - | 0.9101 | 91.01% |
| CYP1A2 inhibition | - | 0.7942 | 79.42% |
| CYP2C8 inhibition | - | 0.5590 | 55.90% |
| CYP inhibitory promiscuity | - | 0.9373 | 93.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4453 | 44.53% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9334 | 93.34% |
| Skin irritation | - | 0.5428 | 54.28% |
| Skin corrosion | - | 0.9116 | 91.16% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7331 | 73.31% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5411 | 54.11% |
| skin sensitisation | - | 0.8455 | 84.55% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.8638 | 86.38% |
| Acute Oral Toxicity (c) | III | 0.5374 | 53.74% |
| Estrogen receptor binding | + | 0.8186 | 81.86% |
| Androgen receptor binding | + | 0.6148 | 61.48% |
| Thyroid receptor binding | + | 0.6402 | 64.02% |
| Glucocorticoid receptor binding | + | 0.8491 | 84.91% |
| Aromatase binding | + | 0.5207 | 52.07% |
| PPAR gamma | + | 0.5478 | 54.78% |
| Honey bee toxicity | - | 0.8332 | 83.32% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9751 | 97.51% |
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!
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| There are no matching plants. |
| PubChem | 162820565 |
| LOTUS | LTS0225733 |
| wikiData | Q104198340 |