Norepilachnene
| Internal ID | 7cecb40f-f512-49c8-9916-ed0fbb61abd8 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (10Z)-5-ethyl-1-oxa-4-azacyclopentadec-10-en-15-one |
| SMILES (Canonical) | CCC1CCCCC=CCCCC(=O)OCCN1 |
| SMILES (Isomeric) | CCC1CCCC/C=C\CCCC(=O)OCCN1 |
| InChI | InChI=1S/C15H27NO2/c1-2-14-10-8-6-4-3-5-7-9-11-15(17)18-13-12-16-14/h3,5,14,16H,2,4,6-13H2,1H3/b5-3- |
| InChI Key | ILLFGFHQCXJETF-HYXAFXHYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H27NO2 |
| Molecular Weight | 253.38 g/mol |
| Exact Mass | 253.204179104 g/mol |
| Topological Polar Surface Area (TPSA) | 38.30 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.7912 | 79.12% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Lysosomes | 0.7180 | 71.80% |
| OATP2B1 inhibitior | - | 0.8455 | 84.55% |
| OATP1B1 inhibitior | + | 0.9198 | 91.98% |
| OATP1B3 inhibitior | + | 0.9313 | 93.13% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.4625 | 46.25% |
| P-glycoprotein inhibitior | - | 0.9381 | 93.81% |
| P-glycoprotein substrate | - | 0.8520 | 85.20% |
| CYP3A4 substrate | - | 0.5556 | 55.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7737 | 77.37% |
| CYP3A4 inhibition | - | 0.9673 | 96.73% |
| CYP2C9 inhibition | - | 0.9340 | 93.40% |
| CYP2C19 inhibition | - | 0.8819 | 88.19% |
| CYP2D6 inhibition | - | 0.8393 | 83.93% |
| CYP1A2 inhibition | - | 0.7446 | 74.46% |
| CYP2C8 inhibition | - | 0.8703 | 87.03% |
| CYP inhibitory promiscuity | - | 0.9672 | 96.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5684 | 56.84% |
| Eye corrosion | - | 0.8656 | 86.56% |
| Eye irritation | + | 0.6403 | 64.03% |
| Skin irritation | - | 0.6192 | 61.92% |
| Skin corrosion | - | 0.7988 | 79.88% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7302 | 73.02% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6928 | 69.28% |
| skin sensitisation | - | 0.8216 | 82.16% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5965 | 59.65% |
| Acute Oral Toxicity (c) | III | 0.6376 | 63.76% |
| Estrogen receptor binding | - | 0.8768 | 87.68% |
| Androgen receptor binding | - | 0.8088 | 80.88% |
| Thyroid receptor binding | - | 0.6048 | 60.48% |
| Glucocorticoid receptor binding | - | 0.6877 | 68.77% |
| Aromatase binding | - | 0.8161 | 81.61% |
| PPAR gamma | - | 0.5652 | 56.52% |
| Honey bee toxicity | - | 0.9465 | 94.65% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.7300 | 73.00% |
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 | 96.78% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.63% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.10% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.06% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.70% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.82% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.27% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.95% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.11% | 92.88% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.31% | 96.77% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.74% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.17% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10999576 |
| LOTUS | LTS0110033 |
| wikiData | Q105115269 |