(1S,2S,6R)-2-[(3Z,5E)-hepta-3,5-dienyl]-7-oxa-3-azabicyclo[4.1.0]heptane
| Internal ID | b05de575-d8ba-48e3-9fab-34661a8a3726 |
| Taxonomy | Organoheterocyclic compounds > Epoxypiperidines |
| IUPAC Name | (1S,2S,6R)-2-[(3Z,5E)-hepta-3,5-dienyl]-7-oxa-3-azabicyclo[4.1.0]heptane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H19NO/c1-2-3-4-5-6-7-10-12-11(14-12)8-9-13-10/h2-5,10-13H,6-9H2,1H3/b3-2+,5-4-/t10-,11+,12-/m0/s1 |
| InChI Key | QTCXZYCGYKPCGV-PPRKJKCDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H19NO |
| Molecular Weight | 193.28 g/mol |
| Exact Mass | 193.146664230 g/mol |
| Topological Polar Surface Area (TPSA) | 24.60 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1S,2S,6R)-2-[(3Z,5E)-hepta-3,5-dienyl]-7-oxa-3-azabicyclo[4.1.0]heptane](https://plantaedb.com/storage/docs/compounds/2023/11/1s2s6r-2-3z5e-hepta-35-dienyl-7-oxa-3-azabicyclo410heptane.jpg "2D Structure of (1S,2S,6R)-2-[(3Z,5E)-hepta-3,5-dienyl]-7-oxa-3-azabicyclo[4.1.0]heptane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.8739 | 87.39% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6768 | 67.68% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8832 | 88.32% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.8663 | 86.63% |
| P-glycoprotein inhibitior | - | 0.9645 | 96.45% |
| P-glycoprotein substrate | - | 0.8425 | 84.25% |
| CYP3A4 substrate | - | 0.5229 | 52.29% |
| CYP2C9 substrate | - | 0.6228 | 62.28% |
| CYP2D6 substrate | + | 0.3778 | 37.78% |
| CYP3A4 inhibition | - | 0.9739 | 97.39% |
| CYP2C9 inhibition | - | 0.8926 | 89.26% |
| CYP2C19 inhibition | - | 0.8623 | 86.23% |
| CYP2D6 inhibition | - | 0.6996 | 69.96% |
| CYP1A2 inhibition | - | 0.7468 | 74.68% |
| CYP2C8 inhibition | - | 0.8981 | 89.81% |
| CYP inhibitory promiscuity | - | 0.9570 | 95.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7048 | 70.48% |
| Eye corrosion | - | 0.8596 | 85.96% |
| Eye irritation | - | 0.9464 | 94.64% |
| Skin irritation | - | 0.5445 | 54.45% |
| Skin corrosion | - | 0.6005 | 60.05% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7629 | 76.29% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7889 | 78.89% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4846 | 48.46% |
| Acute Oral Toxicity (c) | III | 0.6424 | 64.24% |
| Estrogen receptor binding | - | 0.9043 | 90.43% |
| Androgen receptor binding | - | 0.4906 | 49.06% |
| Thyroid receptor binding | - | 0.7193 | 71.93% |
| Glucocorticoid receptor binding | - | 0.6080 | 60.80% |
| Aromatase binding | - | 0.7124 | 71.24% |
| PPAR gamma | - | 0.6225 | 62.25% |
| Honey bee toxicity | - | 0.9163 | 91.63% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.9626 | 96.26% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.13% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.68% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.46% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.05% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.33% | 95.93% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 84.87% | 94.55% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.82% | 95.58% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.37% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.51% | 93.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163112780 |
| LOTUS | LTS0176955 |
| wikiData | Q105227609 |