N-(6-chloro-4a,5,8a-trihydroxy-3,4,5,6-tetrahydro-2H-chromen-3-yl)-14-methylhexadeca-2,4,6,12-tetraenamide
| Internal ID | 45c4d838-5c4b-414a-917a-c784a5dcf8a0 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | N-(6-chloro-4a,5,8a-trihydroxy-3,4,5,6-tetrahydro-2H-chromen-3-yl)-14-methylhexadeca-2,4,6,12-tetraenamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38ClNO5/c1-3-20(2)14-12-10-8-6-4-5-7-9-11-13-15-23(29)28-21-18-25(31)24(30)22(27)16-17-26(25,32)33-19-21/h5,7,9,11-17,20-22,24,30-32H,3-4,6,8,10,18-19H2,1-2H3,(H,28,29) |
| InChI Key | FQBWNVBDQZRLFD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38ClNO5 |
| Molecular Weight | 480.00 g/mol |
| Exact Mass | 479.2438510 g/mol |
| Topological Polar Surface Area (TPSA) | 99.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7153 | 71.53% |
| Caco-2 | - | 0.7949 | 79.49% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6056 | 60.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8050 | 80.50% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 0.9646 | 96.46% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9422 | 94.22% |
| P-glycoprotein inhibitior | + | 0.5813 | 58.13% |
| P-glycoprotein substrate | + | 0.6130 | 61.30% |
| CYP3A4 substrate | + | 0.6578 | 65.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.9208 | 92.08% |
| CYP2C9 inhibition | - | 0.8459 | 84.59% |
| CYP2C19 inhibition | - | 0.7465 | 74.65% |
| CYP2D6 inhibition | - | 0.8787 | 87.87% |
| CYP1A2 inhibition | - | 0.8440 | 84.40% |
| CYP2C8 inhibition | + | 0.4819 | 48.19% |
| CYP inhibitory promiscuity | - | 0.6230 | 62.30% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.4590 | 45.90% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9647 | 96.47% |
| Skin irritation | - | 0.7424 | 74.24% |
| Skin corrosion | - | 0.9303 | 93.03% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7381 | 73.81% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8318 | 83.18% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5523 | 55.23% |
| Acute Oral Toxicity (c) | III | 0.6116 | 61.16% |
| Estrogen receptor binding | + | 0.6528 | 65.28% |
| Androgen receptor binding | + | 0.6097 | 60.97% |
| Thyroid receptor binding | + | 0.5626 | 56.26% |
| Glucocorticoid receptor binding | - | 0.4944 | 49.44% |
| Aromatase binding | - | 0.5123 | 51.23% |
| PPAR gamma | + | 0.6928 | 69.28% |
| Honey bee toxicity | - | 0.7436 | 74.36% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5248 | 52.48% |
| Fish aquatic toxicity | + | 0.9235 | 92.35% |
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 | 98.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.94% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.86% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.46% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.63% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.37% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.87% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.45% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.83% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.79% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.22% | 97.25% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.01% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.28% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.77% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.40% | 95.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.76% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.51% | 90.71% |
| CHEMBL268 | P43235 | Cathepsin K | 82.23% | 96.85% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.74% | 94.80% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.10% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.02% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163063632 |
| LOTUS | LTS0214120 |
| wikiData | Q104166670 |