[2-[Hydroxy(phenyl)methyl]-8-methyl-3-(3-phenylprop-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] benzoate
| Internal ID | 58b7937c-737b-4acf-b8f3-ed03765b45b0 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters |
| IUPAC Name | [2-[hydroxy(phenyl)methyl]-8-methyl-3-(3-phenylprop-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] benzoate |
| SMILES (Canonical) | CN1C2CC(C(C1CC2OC(=O)C3=CC=CC=C3)C(C4=CC=CC=C4)O)OC(=O)C=CC5=CC=CC=C5 |
| SMILES (Isomeric) | CN1C2CC(C(C1CC2OC(=O)C3=CC=CC=C3)C(C4=CC=CC=C4)O)OC(=O)C=CC5=CC=CC=C5 |
| InChI | InChI=1S/C31H31NO5/c1-32-24-19-27(36-28(33)18-17-21-11-5-2-6-12-21)29(30(34)22-13-7-3-8-14-22)25(32)20-26(24)37-31(35)23-15-9-4-10-16-23/h2-18,24-27,29-30,34H,19-20H2,1H3 |
| InChI Key | PIIYQZUBXQHXDG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H31NO5 |
| Molecular Weight | 497.60 g/mol |
| Exact Mass | 497.22022309 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [2-[Hydroxy(phenyl)methyl]-8-methyl-3-(3-phenylprop-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/cabb06e0-8748-11ee-9418-3b8cfc0def83.jpg "2D Structure of [2-[Hydroxy(phenyl)methyl]-8-methyl-3-(3-phenylprop-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9045 | 90.45% |
| Caco-2 | - | 0.5332 | 53.32% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5015 | 50.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8896 | 88.96% |
| P-glycoprotein inhibitior | + | 0.8830 | 88.30% |
| P-glycoprotein substrate | - | 0.5490 | 54.90% |
| CYP3A4 substrate | + | 0.6122 | 61.22% |
| CYP2C9 substrate | - | 0.8118 | 81.18% |
| CYP2D6 substrate | - | 0.7354 | 73.54% |
| CYP3A4 inhibition | - | 0.9363 | 93.63% |
| CYP2C9 inhibition | - | 0.9120 | 91.20% |
| CYP2C19 inhibition | - | 0.9061 | 90.61% |
| CYP2D6 inhibition | - | 0.8679 | 86.79% |
| CYP1A2 inhibition | - | 0.8804 | 88.04% |
| CYP2C8 inhibition | - | 0.6445 | 64.45% |
| CYP inhibitory promiscuity | - | 0.9395 | 93.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5598 | 55.98% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9461 | 94.61% |
| Skin irritation | - | 0.7991 | 79.91% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8843 | 88.43% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6185 | 61.85% |
| skin sensitisation | - | 0.9067 | 90.67% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.9137 | 91.37% |
| Acute Oral Toxicity (c) | III | 0.6347 | 63.47% |
| Estrogen receptor binding | + | 0.5521 | 55.21% |
| Androgen receptor binding | + | 0.5349 | 53.49% |
| Thyroid receptor binding | - | 0.5938 | 59.38% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5943 | 59.43% |
| PPAR gamma | - | 0.6022 | 60.22% |
| Honey bee toxicity | - | 0.8323 | 83.23% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9602 | 96.02% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.35% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.32% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.82% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.59% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.15% | 96.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.68% | 94.23% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.05% | 92.98% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.72% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.32% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.39% | 97.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.91% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.61% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.47% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.16% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.46% | 94.62% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.23% | 97.21% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 82.20% | 97.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.10% | 97.09% |
| CHEMBL4267 | P37173 | TGF-beta receptor type II | 80.32% | 88.18% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.07% | 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 | 162941232 |
| LOTUS | LTS0017122 |
| wikiData | Q105209538 |