(3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) benzoate
| Internal ID | 472bed91-1416-479b-9a93-d1588ce93a36 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19NO3/c1-16-11-7-12(17)9-13(16)14(8-11)19-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3 |
| InChI Key | KQVOSDJOQFJEOB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19NO3 |
| Molecular Weight | 261.32 g/mol |
| Exact Mass | 261.13649347 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/3-hydroxy-8-methyl-8-azabicyclo321octan-6-yl-benzoate.jpg "2D Structure of (3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9718 | 97.18% |
| Caco-2 | + | 0.9229 | 92.29% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5885 | 58.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9543 | 95.43% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.9626 | 96.26% |
| P-glycoprotein inhibitior | - | 0.9574 | 95.74% |
| P-glycoprotein substrate | - | 0.6826 | 68.26% |
| CYP3A4 substrate | + | 0.5351 | 53.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4632 | 46.32% |
| CYP3A4 inhibition | - | 0.9443 | 94.43% |
| CYP2C9 inhibition | - | 0.9198 | 91.98% |
| CYP2C19 inhibition | - | 0.9171 | 91.71% |
| CYP2D6 inhibition | - | 0.8363 | 83.63% |
| CYP1A2 inhibition | - | 0.8699 | 86.99% |
| CYP2C8 inhibition | - | 0.8958 | 89.58% |
| CYP inhibitory promiscuity | - | 0.9545 | 95.45% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6340 | 63.40% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9562 | 95.62% |
| Skin irritation | - | 0.8004 | 80.04% |
| Skin corrosion | - | 0.9492 | 94.92% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5446 | 54.46% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5698 | 56.98% |
| skin sensitisation | - | 0.8962 | 89.62% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7120 | 71.20% |
| Acute Oral Toxicity (c) | III | 0.6477 | 64.77% |
| Estrogen receptor binding | - | 0.6915 | 69.15% |
| Androgen receptor binding | - | 0.8206 | 82.06% |
| Thyroid receptor binding | - | 0.6343 | 63.43% |
| Glucocorticoid receptor binding | - | 0.8442 | 84.42% |
| Aromatase binding | - | 0.7676 | 76.76% |
| PPAR gamma | - | 0.7711 | 77.11% |
| Honey bee toxicity | - | 0.9201 | 92.01% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | - | 0.4368 | 43.68% |
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 | 96.88% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.76% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.33% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.84% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.19% | 99.23% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 84.32% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.58% | 98.75% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.61% | 94.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.40% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.97% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.60% | 94.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.33% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.22% | 91.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.54% | 91.19% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.52% | 97.53% |
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 | 13855883 |
| LOTUS | LTS0025230 |
| wikiData | Q105144830 |