6-Ethylidene-3-hydroxy-2-methyl-12-phenyl-4,8-dioxa-10-azatricyclo[7.4.0.02,7]trideca-1(9),11-dien-13-one
| Internal ID | 565378e8-57fc-40a3-a55b-aa42c1d2d61f |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | 6-ethylidene-3-hydroxy-2-methyl-12-phenyl-4,8-dioxa-10-azatricyclo[7.4.0.02,7]trideca-1(9),11-dien-13-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H19NO4/c1-3-11-10-23-18(22)19(2)14-15(21)13(12-7-5-4-6-8-12)9-20-17(14)24-16(11)19/h3-9,16,18,22H,10H2,1-2H3,(H,20,21) |
| InChI Key | MDPFIHREEGWODX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H19NO4 |
| Molecular Weight | 325.40 g/mol |
| Exact Mass | 325.13140809 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6-Ethylidene-3-hydroxy-2-methyl-12-phenyl-4,8-dioxa-10-azatricyclo[7.4.0.02,7]trideca-1(9),11-dien-13-one](https://plantaedb.com/storage/docs/compounds/2023/11/9d00c1e0-7ff1-11ee-a5ac-cffadeacb572.jpg "2D Structure of 6-Ethylidene-3-hydroxy-2-methyl-12-phenyl-4,8-dioxa-10-azatricyclo[7.4.0.02,7]trideca-1(9),11-dien-13-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.5436 | 54.36% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7144 | 71.44% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8912 | 89.12% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6194 | 61.94% |
| P-glycoprotein inhibitior | - | 0.4635 | 46.35% |
| P-glycoprotein substrate | - | 0.6703 | 67.03% |
| CYP3A4 substrate | + | 0.6085 | 60.85% |
| CYP2C9 substrate | + | 0.5910 | 59.10% |
| CYP2D6 substrate | - | 0.8398 | 83.98% |
| CYP3A4 inhibition | - | 0.6374 | 63.74% |
| CYP2C9 inhibition | + | 0.5714 | 57.14% |
| CYP2C19 inhibition | + | 0.5060 | 50.60% |
| CYP2D6 inhibition | - | 0.8790 | 87.90% |
| CYP1A2 inhibition | + | 0.7302 | 73.02% |
| CYP2C8 inhibition | - | 0.5952 | 59.52% |
| CYP inhibitory promiscuity | - | 0.5188 | 51.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5761 | 57.61% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9041 | 90.41% |
| Skin irritation | - | 0.8024 | 80.24% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | + | 0.6246 | 62.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5646 | 56.46% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8010 | 80.10% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4945 | 49.45% |
| Acute Oral Toxicity (c) | III | 0.4877 | 48.77% |
| Estrogen receptor binding | + | 0.8419 | 84.19% |
| Androgen receptor binding | + | 0.7006 | 70.06% |
| Thyroid receptor binding | + | 0.7385 | 73.85% |
| Glucocorticoid receptor binding | + | 0.8567 | 85.67% |
| Aromatase binding | + | 0.8860 | 88.60% |
| PPAR gamma | + | 0.5444 | 54.44% |
| Honey bee toxicity | - | 0.7968 | 79.68% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9719 | 97.19% |
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 | 96.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.34% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.70% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.98% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.32% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.00% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.92% | 96.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.58% | 83.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.37% | 93.03% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.63% | 96.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.48% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.33% | 100.00% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 83.74% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 82.82% | 97.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.73% | 93.99% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.81% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162928531 |
| LOTUS | LTS0096714 |
| wikiData | Q104171585 |