Clathrin C
| Internal ID | df693b0d-6703-4470-90b8-0560c4d73207 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives |
| IUPAC Name | (2E,4E,6E)-1-(2,3-dimethylphenyl)-4,8-dimethylnona-2,4,6-trien-1-one |
| SMILES (Canonical) | CC1=C(C(=CC=C1)C(=O)C=CC(=CC=CC(C)C)C)C |
| SMILES (Isomeric) | CC1=C(C(=CC=C1)C(=O)/C=C/C(=C/C=C/C(C)C)/C)C |
| InChI | InChI=1S/C19H24O/c1-14(2)8-6-9-15(3)12-13-19(20)18-11-7-10-16(4)17(18)5/h6-14H,1-5H3/b8-6+,13-12+,15-9+ |
| InChI Key | BNSQTUIHRYGJIZ-LEBDXYBYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H24O |
| Molecular Weight | 268.40 g/mol |
| Exact Mass | 268.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.20 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| (2E,4E,6E)-1-(2,3-dimethylphenyl)-4,8-dimethylnona-2,4,6-trien-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9348 | 93.48% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7671 | 76.71% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9139 | 91.39% |
| OATP1B3 inhibitior | + | 0.9576 | 95.76% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9051 | 90.51% |
| P-glycoprotein inhibitior | - | 0.5675 | 56.75% |
| P-glycoprotein substrate | - | 0.7718 | 77.18% |
| CYP3A4 substrate | - | 0.5719 | 57.19% |
| CYP2C9 substrate | - | 0.7688 | 76.88% |
| CYP2D6 substrate | - | 0.8736 | 87.36% |
| CYP3A4 inhibition | - | 0.8742 | 87.42% |
| CYP2C9 inhibition | - | 0.7248 | 72.48% |
| CYP2C19 inhibition | + | 0.5990 | 59.90% |
| CYP2D6 inhibition | - | 0.8688 | 86.88% |
| CYP1A2 inhibition | + | 0.7200 | 72.00% |
| CYP2C8 inhibition | - | 0.8033 | 80.33% |
| CYP inhibitory promiscuity | + | 0.8182 | 81.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.6306 | 63.06% |
| Eye corrosion | + | 0.5000 | 50.00% |
| Eye irritation | + | 0.6101 | 61.01% |
| Skin irritation | + | 0.7705 | 77.05% |
| Skin corrosion | - | 0.9205 | 92.05% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7578 | 75.78% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | + | 0.9705 | 97.05% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5642 | 56.42% |
| Acute Oral Toxicity (c) | III | 0.7865 | 78.65% |
| Estrogen receptor binding | + | 0.9205 | 92.05% |
| Androgen receptor binding | - | 0.7183 | 71.83% |
| Thyroid receptor binding | + | 0.7531 | 75.31% |
| Glucocorticoid receptor binding | - | 0.6371 | 63.71% |
| Aromatase binding | + | 0.8542 | 85.42% |
| PPAR gamma | + | 0.6091 | 60.91% |
| Honey bee toxicity | - | 0.9562 | 95.62% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9738 | 97.38% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.59% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.02% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.83% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.03% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.59% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.24% | 91.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.03% | 90.24% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.53% | 83.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10849539 |
| LOTUS | LTS0263688 |
| wikiData | Q104939006 |