8-Hydroxy-1,3-dimethyl-2,3,4,5-tetrahydro-1,4-methano-3-benz-azepine
| Internal ID | ba2ddb71-552f-493b-9208-dc1f131409e3 |
| Taxonomy | Organoheterocyclic compounds > Benzazepines |
| IUPAC Name | 1,10-dimethyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H17NO/c1-13-7-10(14(2)8-13)5-9-3-4-11(15)6-12(9)13/h3-4,6,10,15H,5,7-8H2,1-2H3 |
| InChI Key | FVVVZSVINPVAIU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H17NO |
| Molecular Weight | 203.28 g/mol |
| Exact Mass | 203.131014166 g/mol |
| Topological Polar Surface Area (TPSA) | 23.50 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | + | 0.9546 | 95.46% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5102 | 51.02% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.8641 | 86.41% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8941 | 89.41% |
| P-glycoprotein inhibitior | - | 0.9853 | 98.53% |
| P-glycoprotein substrate | + | 0.6020 | 60.20% |
| CYP3A4 substrate | + | 0.5346 | 53.46% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | + | 0.6271 | 62.71% |
| CYP3A4 inhibition | - | 0.8486 | 84.86% |
| CYP2C9 inhibition | - | 0.8140 | 81.40% |
| CYP2C19 inhibition | - | 0.7649 | 76.49% |
| CYP2D6 inhibition | + | 0.7284 | 72.84% |
| CYP1A2 inhibition | - | 0.7104 | 71.04% |
| CYP2C8 inhibition | - | 0.9205 | 92.05% |
| CYP inhibitory promiscuity | - | 0.7819 | 78.19% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9308 | 93.08% |
| Carcinogenicity (trinary) | Non-required | 0.6677 | 66.77% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9443 | 94.43% |
| Skin irritation | - | 0.7501 | 75.01% |
| Skin corrosion | - | 0.8460 | 84.60% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4782 | 47.82% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8323 | 83.23% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7349 | 73.49% |
| Acute Oral Toxicity (c) | II | 0.6098 | 60.98% |
| Estrogen receptor binding | - | 0.8440 | 84.40% |
| Androgen receptor binding | - | 0.5365 | 53.65% |
| Thyroid receptor binding | - | 0.7062 | 70.62% |
| Glucocorticoid receptor binding | - | 0.8787 | 87.87% |
| Aromatase binding | - | 0.6267 | 62.67% |
| PPAR gamma | - | 0.7696 | 76.96% |
| Honey bee toxicity | - | 0.9303 | 93.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9075 | 90.75% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.62% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.27% | 93.40% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.28% | 99.35% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.88% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.22% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.15% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.56% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.77% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.50% | 95.56% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 85.38% | 91.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.76% | 94.45% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.21% | 95.62% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.99% | 91.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.79% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14110830 |
| LOTUS | LTS0138660 |
| wikiData | Q104166830 |