N-(6,8-dichloro-4a-hydroxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide
| Internal ID | 21a4084f-0151-41d6-b500-cf508c77c04f |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | N-(6,8-dichloro-4a-hydroxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H33Cl2NO4/c1-4-5-6-7-8-15(2)11-16(3)9-10-19(27)26-17-12-23(29)13-18(24)21(28)20(25)22(23)30-14-17/h9-11,13,15,17,20,22,29H,4-8,12,14H2,1-3H3,(H,26,27) |
| InChI Key | FOYHOCBUHQKEDQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H33Cl2NO4 |
| Molecular Weight | 458.40 g/mol |
| Exact Mass | 457.1786639 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9348 | 93.48% |
| Caco-2 | - | 0.6963 | 69.63% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5806 | 58.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8717 | 87.17% |
| OATP1B3 inhibitior | + | 0.9208 | 92.08% |
| MATE1 inhibitior | - | 0.9446 | 94.46% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7904 | 79.04% |
| P-glycoprotein inhibitior | + | 0.5822 | 58.22% |
| P-glycoprotein substrate | + | 0.6972 | 69.72% |
| CYP3A4 substrate | + | 0.6712 | 67.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.7825 | 78.25% |
| CYP2C9 inhibition | - | 0.7850 | 78.50% |
| CYP2C19 inhibition | - | 0.7176 | 71.76% |
| CYP2D6 inhibition | - | 0.8887 | 88.87% |
| CYP1A2 inhibition | - | 0.8294 | 82.94% |
| CYP2C8 inhibition | + | 0.4933 | 49.33% |
| CYP inhibitory promiscuity | - | 0.5237 | 52.37% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.4953 | 49.53% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9650 | 96.50% |
| Skin irritation | - | 0.6984 | 69.84% |
| Skin corrosion | - | 0.9198 | 91.98% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7795 | 77.95% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5216 | 52.16% |
| skin sensitisation | - | 0.8395 | 83.95% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5274 | 52.74% |
| Acute Oral Toxicity (c) | III | 0.6240 | 62.40% |
| Estrogen receptor binding | + | 0.7411 | 74.11% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5454 | 54.54% |
| Glucocorticoid receptor binding | + | 0.6302 | 63.02% |
| Aromatase binding | + | 0.6475 | 64.75% |
| PPAR gamma | + | 0.5827 | 58.27% |
| Honey bee toxicity | - | 0.8523 | 85.23% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7045 | 70.45% |
| Fish aquatic toxicity | + | 0.9526 | 95.26% |
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 | 97.51% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.08% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.89% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.52% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.75% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.53% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.75% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.61% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.39% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.30% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.10% | 96.61% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.15% | 98.03% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.96% | 95.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.61% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.83% | 94.73% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.92% | 95.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.95% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.70% | 92.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.63% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.22% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.77% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.26% | 100.00% |
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.
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| There are no matching plants. |
| PubChem | 74334128 |
| LOTUS | LTS0088509 |
| wikiData | Q104166639 |