(2-Benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-phenylprop-2-enoate
| Internal ID | db5e735a-4e61-4c48-8a16-28589f93b4a5 |
| Taxonomy | Organoheterocyclic compounds > Piperidines > Benzylpiperidines > 3-benzylpiperidines |
| IUPAC Name | (2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-phenylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H27NO3/c1-25-19-15-21(26)24(25)20(14-18-10-6-3-7-11-18)22(16-19)28-23(27)13-12-17-8-4-2-5-9-17/h2-13,19-22,24,26H,14-16H2,1H3 |
| InChI Key | HZDNTTWETFPTAB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H27NO3 |
| Molecular Weight | 377.50 g/mol |
| Exact Mass | 377.19909372 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2-Benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2-benzyl-7-hydroxy-8-methyl-8-azabicyclo321octan-3-yl-3-phenylprop-2-enoate.jpg "2D Structure of (2-Benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-phenylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9707 | 97.07% |
| Caco-2 | + | 0.6191 | 61.91% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4825 | 48.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9236 | 92.36% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9028 | 90.28% |
| P-glycoprotein inhibitior | + | 0.6594 | 65.94% |
| P-glycoprotein substrate | - | 0.5124 | 51.24% |
| CYP3A4 substrate | + | 0.5968 | 59.68% |
| CYP2C9 substrate | - | 0.8105 | 81.05% |
| CYP2D6 substrate | - | 0.7280 | 72.80% |
| CYP3A4 inhibition | - | 0.9105 | 91.05% |
| CYP2C9 inhibition | - | 0.8715 | 87.15% |
| CYP2C19 inhibition | - | 0.8274 | 82.74% |
| CYP2D6 inhibition | - | 0.7366 | 73.66% |
| CYP1A2 inhibition | - | 0.8212 | 82.12% |
| CYP2C8 inhibition | - | 0.5904 | 59.04% |
| CYP inhibitory promiscuity | - | 0.8380 | 83.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6003 | 60.03% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9797 | 97.97% |
| Skin irritation | - | 0.7965 | 79.65% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9164 | 91.64% |
| Micronuclear | + | 0.5874 | 58.74% |
| Hepatotoxicity | - | 0.6501 | 65.01% |
| skin sensitisation | - | 0.8829 | 88.29% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.9105 | 91.05% |
| Acute Oral Toxicity (c) | III | 0.6513 | 65.13% |
| Estrogen receptor binding | + | 0.5443 | 54.43% |
| Androgen receptor binding | + | 0.5517 | 55.17% |
| Thyroid receptor binding | - | 0.6518 | 65.18% |
| Glucocorticoid receptor binding | - | 0.5757 | 57.57% |
| Aromatase binding | + | 0.5507 | 55.07% |
| PPAR gamma | - | 0.7127 | 71.27% |
| Honey bee toxicity | - | 0.7982 | 79.82% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5845 | 58.45% |
| Fish aquatic toxicity | + | 0.9196 | 91.96% |
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 | 98.88% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.51% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.30% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.11% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.97% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.63% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.67% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.32% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.28% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.64% | 83.82% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.06% | 93.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.27% | 96.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.77% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.47% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.83% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.29% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.24% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.47% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162914896 |
| LOTUS | LTS0094788 |
| wikiData | Q105035624 |