methyl (2S)-3-[(8R,9S,13S)-8-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5-dien-13-yl]-2-methylpropanoate
| Internal ID | 3b988010-a727-4ec5-a1ba-73eedae446f2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl (2S)-3-[(8R,9S,13S)-8-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5-dien-13-yl]-2-methylpropanoate |
| SMILES (Canonical) | CC(CC12C3CCCN1CC=CC2=CCC3O)C(=O)OC |
| SMILES (Isomeric) | C[C@@H](C[C@@]12[C@@H]3CCCN1CC=CC2=CC[C@H]3O)C(=O)OC |
| InChI | InChI=1S/C17H25NO3/c1-12(16(20)21-2)11-17-13-5-3-9-18(17)10-4-6-14(17)15(19)8-7-13/h3,5,7,12,14-15,19H,4,6,8-11H2,1-2H3/t12-,14+,15+,17+/m0/s1 |
| InChI Key | YHPKLMGYAYSJRU-DPAVQSFQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H25NO3 |
| Molecular Weight | 291.40 g/mol |
| Exact Mass | 291.18344366 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of methyl (2S)-3-[(8R,9S,13S)-8-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5-dien-13-yl]-2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/98c326b0-8634-11ee-b041-558923b9540a.jpg "2D Structure of methyl (2S)-3-[(8R,9S,13S)-8-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5-dien-13-yl]-2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9574 | 95.74% |
| Caco-2 | + | 0.9131 | 91.31% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7507 | 75.07% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8985 | 89.85% |
| OATP1B3 inhibitior | + | 0.9482 | 94.82% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6599 | 65.99% |
| BSEP inhibitior | - | 0.4931 | 49.31% |
| P-glycoprotein inhibitior | - | 0.8690 | 86.90% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6309 | 63.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7493 | 74.93% |
| CYP3A4 inhibition | - | 0.9374 | 93.74% |
| CYP2C9 inhibition | - | 0.8207 | 82.07% |
| CYP2C19 inhibition | - | 0.9034 | 90.34% |
| CYP2D6 inhibition | - | 0.7340 | 73.40% |
| CYP1A2 inhibition | - | 0.9126 | 91.26% |
| CYP2C8 inhibition | - | 0.8184 | 81.84% |
| CYP inhibitory promiscuity | - | 0.9596 | 95.96% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5429 | 54.29% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9808 | 98.08% |
| Skin irritation | - | 0.7236 | 72.36% |
| Skin corrosion | - | 0.9040 | 90.40% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5325 | 53.25% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8110 | 81.10% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7573 | 75.73% |
| Acute Oral Toxicity (c) | III | 0.6563 | 65.63% |
| Estrogen receptor binding | - | 0.6571 | 65.71% |
| Androgen receptor binding | + | 0.5718 | 57.18% |
| Thyroid receptor binding | - | 0.5941 | 59.41% |
| Glucocorticoid receptor binding | + | 0.7540 | 75.40% |
| Aromatase binding | - | 0.6466 | 64.66% |
| PPAR gamma | - | 0.6879 | 68.79% |
| Honey bee toxicity | - | 0.8796 | 87.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.5130 | 51.30% |
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 | 99.03% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.69% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.30% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.89% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.64% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.99% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.38% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.05% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.21% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.12% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.07% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.22% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.87% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.63% | 94.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.31% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.56% | 89.62% |
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 | 12181958 |
| LOTUS | LTS0255200 |
| wikiData | Q105348547 |