Cepaciachelin
| Internal ID | aa39925a-1b37-44d7-bb46-cdde57aa2adc |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides > Hippuric acids and derivatives |
| IUPAC Name | N-[6-(4-aminobutylamino)-5-[(2,3-dihydroxybenzoyl)amino]-6-oxohexyl]-2,3-dihydroxybenzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32N4O7/c25-12-2-4-14-27-24(35)17(28-23(34)16-8-6-11-19(30)21(16)32)9-1-3-13-26-22(33)15-7-5-10-18(29)20(15)31/h5-8,10-11,17,29-32H,1-4,9,12-14,25H2,(H,26,33)(H,27,35)(H,28,34) |
| InChI Key | IKCYQZGLTBAIOD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H32N4O7 |
| Molecular Weight | 488.50 g/mol |
| Exact Mass | 488.22709937 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7125 | 71.25% |
| Caco-2 | - | 0.9262 | 92.62% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Nucleus | 0.5073 | 50.73% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9536 | 95.36% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5991 | 59.91% |
| P-glycoprotein inhibitior | + | 0.6252 | 62.52% |
| P-glycoprotein substrate | + | 0.8873 | 88.73% |
| CYP3A4 substrate | + | 0.5089 | 50.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7853 | 78.53% |
| CYP3A4 inhibition | - | 0.7609 | 76.09% |
| CYP2C9 inhibition | - | 0.9270 | 92.70% |
| CYP2C19 inhibition | - | 0.7914 | 79.14% |
| CYP2D6 inhibition | - | 0.8505 | 85.05% |
| CYP1A2 inhibition | - | 0.8567 | 85.67% |
| CYP2C8 inhibition | - | 0.8668 | 86.68% |
| CYP inhibitory promiscuity | - | 0.9440 | 94.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7378 | 73.78% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9633 | 96.33% |
| Skin irritation | - | 0.7578 | 75.78% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6334 | 63.34% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.8808 | 88.08% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8484 | 84.84% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7492 | 74.92% |
| Acute Oral Toxicity (c) | III | 0.7849 | 78.49% |
| Estrogen receptor binding | + | 0.6651 | 66.51% |
| Androgen receptor binding | + | 0.6524 | 65.24% |
| Thyroid receptor binding | - | 0.4933 | 49.33% |
| Glucocorticoid receptor binding | + | 0.5482 | 54.82% |
| Aromatase binding | + | 0.5288 | 52.88% |
| PPAR gamma | + | 0.7061 | 70.61% |
| Honey bee toxicity | - | 0.9340 | 93.40% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7089 | 70.89% |
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 | 97.95% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.08% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.03% | 93.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 91.40% | 82.86% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.80% | 90.20% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.55% | 97.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.63% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.31% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.12% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.89% | 93.04% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.63% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.80% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.41% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.09% | 94.73% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.99% | 89.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 84.45% | 96.67% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.11% | 98.33% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 83.62% | 80.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.60% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.74% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163192556 |
| LOTUS | LTS0116534 |
| wikiData | Q105114294 |