CJ-13,104
| Internal ID | 5c7d2950-059c-4f91-8b8a-dceb3a9eb015 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 3-(13-hydroxytetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O5/c1-18(25)14-12-10-8-6-4-5-7-9-11-13-15-21-20-16-19(27-2)17-22(28-3)23(20)24(26)29-21/h16-18,21,25H,4-15H2,1-3H3 |
| InChI Key | URHQQJQMONPELH-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H38O5 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| CHEMBL495447 |
| SCHEMBL8912845 |
| CJ-13,104 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.5828 | 58.28% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6947 | 69.47% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9169 | 91.69% |
| OATP1B3 inhibitior | + | 0.8370 | 83.70% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6151 | 61.51% |
| P-glycoprotein inhibitior | + | 0.6551 | 65.51% |
| P-glycoprotein substrate | - | 0.7313 | 73.13% |
| CYP3A4 substrate | + | 0.5960 | 59.60% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7859 | 78.59% |
| CYP3A4 inhibition | - | 0.6504 | 65.04% |
| CYP2C9 inhibition | - | 0.7911 | 79.11% |
| CYP2C19 inhibition | - | 0.6710 | 67.10% |
| CYP2D6 inhibition | - | 0.9146 | 91.46% |
| CYP1A2 inhibition | + | 0.7104 | 71.04% |
| CYP2C8 inhibition | - | 0.7418 | 74.18% |
| CYP inhibitory promiscuity | - | 0.8201 | 82.01% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6896 | 68.96% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.8758 | 87.58% |
| Skin irritation | - | 0.7784 | 77.84% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6969 | 69.69% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8524 | 85.24% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4690 | 46.90% |
| Acute Oral Toxicity (c) | II | 0.4018 | 40.18% |
| Estrogen receptor binding | + | 0.6075 | 60.75% |
| Androgen receptor binding | + | 0.6188 | 61.88% |
| Thyroid receptor binding | + | 0.5534 | 55.34% |
| Glucocorticoid receptor binding | + | 0.6747 | 67.47% |
| Aromatase binding | - | 0.5141 | 51.41% |
| PPAR gamma | + | 0.6498 | 64.98% |
| Honey bee toxicity | - | 0.8849 | 88.49% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5376 | 53.76% |
| Fish aquatic toxicity | + | 0.9649 | 96.49% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.22% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.44% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.22% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.65% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.60% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.26% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.77% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.65% | 92.62% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.13% | 93.18% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.92% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.69% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.59% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.39% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.30% | 91.07% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.83% | 93.31% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.97% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.82% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9931192 |
| LOTUS | LTS0044419 |
| wikiData | Q77424915 |