Kenalactam E
| Internal ID | 06b0be0e-bfce-4a30-8687-95bf55cc3b35 |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Cyclic carboximidic acids |
| IUPAC Name | (3E,9E,11Z,13Z,15S,19E,21E,23E,25E,27Z,29Z,31S)-3,7,15,19,23,31-hexamethyl-1,17-diazacyclodotriaconta-3,5,7,9,11,13,19,21,23,25,27,29-dodecaene-2,18-dione |
| SMILES (Canonical) | CC1CNC(=O)C(=CC=CC(=CC=CC=CC=CC(CNC(=O)C(=CC=CC(=CC=CC=CC=C1)C)C)C)C)C |
| SMILES (Isomeric) | C[C@@H]\1CNC(=O)/C(=C/C=CC(=C/C=C/C=C\C=C/[C@@H](CNC(=O)/C(=C/C=C/C(=C/C=C/C=C\C=C1)/C)/C)C)C)/C |
| InChI | InChI=1S/C36H46N2O2/c1-29-19-13-9-7-11-15-21-31(3)28-38-36(40)34(6)26-18-24-30(2)20-14-10-8-12-16-22-32(4)27-37-35(39)33(5)25-17-23-29/h7-26,31-32H,27-28H2,1-6H3,(H,37,39)(H,38,40)/b11-7-,12-8-,13-9+,14-10+,21-15-,22-16-,23-17+,24-18?,29-19+,30-20?,33-25+,34-26+/t31-,32-/m0/s1 |
| InChI Key | DJUFQUNQGKNVQU-DEQLOFFGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H46N2O2 |
| Molecular Weight | 538.80 g/mol |
| Exact Mass | 538.35592871 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 7.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | - | 0.7029 | 70.29% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4992 | 49.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9270 | 92.70% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9919 | 99.19% |
| P-glycoprotein inhibitior | + | 0.8828 | 88.28% |
| P-glycoprotein substrate | - | 0.7969 | 79.69% |
| CYP3A4 substrate | - | 0.5268 | 52.68% |
| CYP2C9 substrate | - | 0.6203 | 62.03% |
| CYP2D6 substrate | - | 0.9089 | 90.89% |
| CYP3A4 inhibition | - | 0.9604 | 96.04% |
| CYP2C9 inhibition | - | 0.7923 | 79.23% |
| CYP2C19 inhibition | - | 0.8135 | 81.35% |
| CYP2D6 inhibition | - | 0.9060 | 90.60% |
| CYP1A2 inhibition | - | 0.7877 | 78.77% |
| CYP2C8 inhibition | - | 0.9534 | 95.34% |
| CYP inhibitory promiscuity | - | 0.9688 | 96.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7253 | 72.53% |
| Carcinogenicity (trinary) | Non-required | 0.4157 | 41.57% |
| Eye corrosion | - | 0.9099 | 90.99% |
| Eye irritation | - | 0.9409 | 94.09% |
| Skin irritation | - | 0.7315 | 73.15% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9295 | 92.95% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8257 | 82.57% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7597 | 75.97% |
| Acute Oral Toxicity (c) | III | 0.5964 | 59.64% |
| Estrogen receptor binding | + | 0.6853 | 68.53% |
| Androgen receptor binding | - | 0.5095 | 50.95% |
| Thyroid receptor binding | + | 0.6666 | 66.66% |
| Glucocorticoid receptor binding | + | 0.5868 | 58.68% |
| Aromatase binding | - | 0.5399 | 53.99% |
| PPAR gamma | + | 0.7633 | 76.33% |
| Honey bee toxicity | - | 0.8180 | 81.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.7471 | 74.71% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.17% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.77% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.83% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.83% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.98% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.57% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.48% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.02% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.80% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.78% | 93.03% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.50% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.17% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145720931 |
| LOTUS | LTS0067430 |
| wikiData | Q104982829 |