Kenalactam D
| Internal ID | 152fc1df-21c5-4a51-b785-c19a2a0918f8 |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Cyclic carboximidic acids |
| IUPAC Name | (3E,5E,7E,9Z,11Z,13S,21E,23E,25Z,27Z,29S)-3,13,17,19,29-pentamethyl-1,15-diazacyclotriaconta-3,5,7,9,11,17,19,21,23,25,27-undecaene-2,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H42N2O2/c1-27-20-16-12-8-6-9-13-17-21-28(2)25-34-32(36)30(4)23-19-15-11-7-10-14-18-22-29(3)26-35-33(37)31(5)24-27/h6-24,28-29H,25-26H2,1-5H3,(H,34,36)(H,35,37)/b8-6+,11-7+,13-9-,14-10-,16-12+,19-15+,21-17-,22-18-,27-20?,30-23+,31-24?/t28-,29-/m0/s1 |
| InChI Key | PKDOHWFBCZCSLM-LIEMXMPGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H42N2O2 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.324628587 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 6.79 |
| 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 | - | 0.5723 | 57.23% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4992 | 49.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9135 | 91.35% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9839 | 98.39% |
| P-glycoprotein inhibitior | + | 0.8494 | 84.94% |
| P-glycoprotein substrate | - | 0.7722 | 77.22% |
| CYP3A4 substrate | - | 0.5276 | 52.76% |
| 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 | - | 0.9327 | 93.27% |
| 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 | - | 0.9607 | 96.07% |
| Skin irritation | - | 0.7315 | 73.15% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9765 | 97.65% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.8257 | 82.57% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7258 | 72.58% |
| Acute Oral Toxicity (c) | III | 0.5964 | 59.64% |
| Estrogen receptor binding | + | 0.6232 | 62.32% |
| Androgen receptor binding | - | 0.4819 | 48.19% |
| Thyroid receptor binding | + | 0.6481 | 64.81% |
| Glucocorticoid receptor binding | - | 0.5224 | 52.24% |
| Aromatase binding | - | 0.4928 | 49.28% |
| PPAR gamma | + | 0.6420 | 64.20% |
| Honey bee toxicity | - | 0.8412 | 84.12% |
| Biodegradation | - | 0.7500 | 75.00% |
| 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 | 93.35% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.77% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.16% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.63% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.34% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.36% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.57% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.57% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.44% | 90.08% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.85% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720935 |
| LOTUS | LTS0083789 |
| wikiData | Q105210350 |