(6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-phenylprop-2-enoate
| Internal ID | f82199d3-3a90-454b-b135-cb061d4ca81f |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters |
| IUPAC Name | (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-phenylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H21NO3/c1-18-13-9-14(11-15(18)16(19)10-13)21-17(20)8-7-12-5-3-2-4-6-12/h2-8,13-16,19H,9-11H2,1H3 |
| InChI Key | OWZFGMBEAQHXRM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H21NO3 |
| Molecular Weight | 287.35 g/mol |
| Exact Mass | 287.15214353 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/6-hydroxy-8-methyl-8-azabicyclo321octan-3-yl-3-phenylprop-2-enoate.jpg "2D Structure of (6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-phenylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.7113 | 71.13% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4853 | 48.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9359 | 93.59% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.6624 | 66.24% |
| P-glycoprotein inhibitior | - | 0.8994 | 89.94% |
| P-glycoprotein substrate | - | 0.7020 | 70.20% |
| CYP3A4 substrate | + | 0.5396 | 53.96% |
| CYP2C9 substrate | - | 0.8003 | 80.03% |
| CYP2D6 substrate | - | 0.7061 | 70.61% |
| CYP3A4 inhibition | - | 0.9335 | 93.35% |
| CYP2C9 inhibition | - | 0.9030 | 90.30% |
| CYP2C19 inhibition | - | 0.8799 | 87.99% |
| CYP2D6 inhibition | - | 0.8375 | 83.75% |
| CYP1A2 inhibition | - | 0.8564 | 85.64% |
| CYP2C8 inhibition | - | 0.8595 | 85.95% |
| CYP inhibitory promiscuity | - | 0.9410 | 94.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6104 | 61.04% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9622 | 96.22% |
| Skin irritation | - | 0.7826 | 78.26% |
| Skin corrosion | - | 0.9428 | 94.28% |
| Ames mutagenesis | - | 0.6837 | 68.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7107 | 71.07% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5407 | 54.07% |
| skin sensitisation | - | 0.8761 | 87.61% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8718 | 87.18% |
| Acute Oral Toxicity (c) | III | 0.6267 | 62.67% |
| Estrogen receptor binding | - | 0.7078 | 70.78% |
| Androgen receptor binding | - | 0.5489 | 54.89% |
| Thyroid receptor binding | - | 0.7030 | 70.30% |
| Glucocorticoid receptor binding | - | 0.7570 | 75.70% |
| Aromatase binding | + | 0.6925 | 69.25% |
| PPAR gamma | - | 0.6347 | 63.47% |
| Honey bee toxicity | - | 0.9101 | 91.01% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7858 | 78.58% |
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 | 97.45% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.85% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.29% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.01% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.42% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.82% | 96.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.70% | 94.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.11% | 91.11% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.05% | 94.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.97% | 97.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.04% | 91.49% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.63% | 97.21% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.31% | 93.99% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 81.85% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.74% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.72% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.68% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.47% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162871068 |
| LOTUS | LTS0272208 |
| wikiData | Q105202428 |