(3-Methylidene-1-benzoxepin-7-yl)methyl octadecanoate
| Internal ID | 4e7e6f1f-5da2-49a2-bd60-3a307113e1dc |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | (3-methylidene-1-benzoxepin-7-yl)methyl octadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCC(=O)OCC1=CC2=C(C=C1)OCC(=C)C=C2 |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCC(=O)OCC1=CC2=C(C=C1)OCC(=C)C=C2 |
| InChI | InChI=1S/C30H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(31)33-25-27-20-22-29-28(23-27)21-19-26(2)24-32-29/h19-23H,2-18,24-25H2,1H3 |
| InChI Key | GTYXUCQSQPGPRI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 10.80 |
| Atomic LogP (AlogP) | 8.95 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | - | 0.6266 | 62.66% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4589 | 45.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9159 | 91.59% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8852 | 88.52% |
| P-glycoprotein inhibitior | + | 0.6708 | 67.08% |
| P-glycoprotein substrate | - | 0.6593 | 65.93% |
| CYP3A4 substrate | + | 0.5830 | 58.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8032 | 80.32% |
| CYP3A4 inhibition | - | 0.7396 | 73.96% |
| CYP2C9 inhibition | - | 0.6828 | 68.28% |
| CYP2C19 inhibition | + | 0.7512 | 75.12% |
| CYP2D6 inhibition | - | 0.8371 | 83.71% |
| CYP1A2 inhibition | + | 0.7432 | 74.32% |
| CYP2C8 inhibition | + | 0.6017 | 60.17% |
| CYP inhibitory promiscuity | + | 0.7032 | 70.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5568 | 55.68% |
| Eye corrosion | - | 0.9514 | 95.14% |
| Eye irritation | - | 0.6024 | 60.24% |
| Skin irritation | - | 0.7862 | 78.62% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8121 | 81.21% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5074 | 50.74% |
| skin sensitisation | + | 0.5174 | 51.74% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5135 | 51.35% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7498 | 74.98% |
| Acute Oral Toxicity (c) | III | 0.5562 | 55.62% |
| Estrogen receptor binding | + | 0.7137 | 71.37% |
| Androgen receptor binding | + | 0.7523 | 75.23% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5670 | 56.70% |
| Aromatase binding | - | 0.5615 | 56.15% |
| PPAR gamma | - | 0.6106 | 61.06% |
| Honey bee toxicity | - | 0.9064 | 90.64% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.8623 | 86.23% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.39% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.93% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.37% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.01% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.79% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.68% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.39% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.46% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 82.23% | 89.76% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.29% | 96.77% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.08% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24822740 |
| LOTUS | LTS0214545 |
| wikiData | Q105019716 |