[(1R,3S,4S,5S,6R)-3-hydroxy-4-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] acetate
| Internal ID | caf33708-fc75-48dd-a36d-4ca3a5d7372d |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | [(1R,3S,4S,5S,6R)-3-hydroxy-4-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23NO4/c1-10(19)22-14-9-12-8-13(20)15(16(14)18(12)2)17(21)11-6-4-3-5-7-11/h3-7,12-17,20-21H,8-9H2,1-2H3/t12-,13+,14-,15-,16-,17-/m1/s1 |
| InChI Key | QTPGJJLBUUBVKK-RNGXCGTMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H23NO4 |
| Molecular Weight | 305.40 g/mol |
| Exact Mass | 305.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.11 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,4S,5S,6R)-3-hydroxy-4-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5541b2f0-81f2-11ee-acf3-4f6c59d40bbd.jpg "2D Structure of [(1R,3S,4S,5S,6R)-3-hydroxy-4-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6637 | 66.37% |
| Caco-2 | + | 0.8304 | 83.04% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.6333 | 63.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9626 | 96.26% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9132 | 91.32% |
| P-glycoprotein inhibitior | - | 0.8686 | 86.86% |
| P-glycoprotein substrate | - | 0.6331 | 63.31% |
| CYP3A4 substrate | + | 0.5667 | 56.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3688 | 36.88% |
| CYP3A4 inhibition | - | 0.8910 | 89.10% |
| CYP2C9 inhibition | - | 0.9041 | 90.41% |
| CYP2C19 inhibition | - | 0.8736 | 87.36% |
| CYP2D6 inhibition | - | 0.7821 | 78.21% |
| CYP1A2 inhibition | - | 0.8542 | 85.42% |
| CYP2C8 inhibition | - | 0.9506 | 95.06% |
| CYP inhibitory promiscuity | - | 0.9069 | 90.69% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5844 | 58.44% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9946 | 99.46% |
| Skin irritation | - | 0.8083 | 80.83% |
| Skin corrosion | - | 0.9461 | 94.61% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6490 | 64.90% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8948 | 89.48% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8161 | 81.61% |
| Acute Oral Toxicity (c) | III | 0.5578 | 55.78% |
| Estrogen receptor binding | - | 0.6357 | 63.57% |
| Androgen receptor binding | - | 0.5237 | 52.37% |
| Thyroid receptor binding | - | 0.6341 | 63.41% |
| Glucocorticoid receptor binding | - | 0.7374 | 73.74% |
| Aromatase binding | - | 0.7893 | 78.93% |
| PPAR gamma | - | 0.7775 | 77.75% |
| Honey bee toxicity | - | 0.7642 | 76.42% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.6253 | 62.53% |
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 | 98.75% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.78% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.35% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.08% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 95.82% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.24% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.49% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.60% | 97.21% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.55% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.87% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.32% | 91.11% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.94% | 95.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.05% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.86% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.22% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.10% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.03% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.96% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163012032 |
| LOTUS | LTS0038189 |
| wikiData | Q105227856 |