N-[3,7-dihydroxy-2-(2-methyl-3-oxopent-1-enyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-2-hydroxyacetamide
| Internal ID | 3cc8cf04-d531-48c5-9fb2-0f048813fd98 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | N-[3,7-dihydroxy-2-(2-methyl-3-oxopent-1-enyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-2-hydroxyacetamide |
| SMILES (Canonical) | CCC(=O)C(=CC1C(CCC2=C(O1)C(=CC(=C2)O)NC(=O)CO)O)C |
| SMILES (Isomeric) | CCC(=O)C(=CC1C(CCC2=C(O1)C(=CC(=C2)O)NC(=O)CO)O)C |
| InChI | InChI=1S/C18H23NO6/c1-3-14(22)10(2)6-16-15(23)5-4-11-7-12(21)8-13(18(11)25-16)19-17(24)9-20/h6-8,15-16,20-21,23H,3-5,9H2,1-2H3,(H,19,24) |
| InChI Key | CYYOWCJHSDSDCW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H23NO6 |
| Molecular Weight | 349.40 g/mol |
| Exact Mass | 349.15253745 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of N-[3,7-dihydroxy-2-(2-methyl-3-oxopent-1-enyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-2-hydroxyacetamide](https://plantaedb.com/storage/docs/compounds/2023/11/e6138400-8431-11ee-8428-b39e7be0e2f3.jpg "2D Structure of N-[3,7-dihydroxy-2-(2-methyl-3-oxopent-1-enyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-2-hydroxyacetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8987 | 89.87% |
| Caco-2 | - | 0.6805 | 68.05% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Nucleus | 0.4276 | 42.76% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8609 | 86.09% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.9254 | 92.54% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7040 | 70.40% |
| P-glycoprotein inhibitior | - | 0.7457 | 74.57% |
| P-glycoprotein substrate | - | 0.6119 | 61.19% |
| CYP3A4 substrate | + | 0.6246 | 62.46% |
| CYP2C9 substrate | - | 0.6139 | 61.39% |
| CYP2D6 substrate | - | 0.8373 | 83.73% |
| CYP3A4 inhibition | - | 0.8141 | 81.41% |
| CYP2C9 inhibition | - | 0.8092 | 80.92% |
| CYP2C19 inhibition | - | 0.7168 | 71.68% |
| CYP2D6 inhibition | - | 0.9146 | 91.46% |
| CYP1A2 inhibition | - | 0.7760 | 77.60% |
| CYP2C8 inhibition | + | 0.7267 | 72.67% |
| CYP inhibitory promiscuity | - | 0.7732 | 77.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7139 | 71.39% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9786 | 97.86% |
| Skin irritation | - | 0.7770 | 77.70% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7246 | 72.46% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8425 | 84.25% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6691 | 66.91% |
| Estrogen receptor binding | + | 0.6068 | 60.68% |
| Androgen receptor binding | + | 0.6645 | 66.45% |
| Thyroid receptor binding | + | 0.5430 | 54.30% |
| Glucocorticoid receptor binding | + | 0.7532 | 75.32% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8526 | 85.26% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7943 | 79.43% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.28% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.49% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.26% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.20% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.45% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.12% | 98.95% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 90.02% | 86.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.97% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.25% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.67% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.55% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.88% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.96% | 90.71% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.61% | 80.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.13% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.96% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.02% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.40% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.35% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814907 |
| LOTUS | LTS0198601 |
| wikiData | Q103818191 |