2-[(4bR,10aS)-3-(2-carboxyethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate
| Internal ID | 389b979c-d132-4b32-bab7-ce27c2d21227 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 2-[(4bR,10aS)-3-(2-carboxyethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H37NO4/c1-24(2)11-5-12-26(4)20(24)10-13-25(3)19-14-18(7-9-22(28)29)27(16-23(30)31)15-17(19)6-8-21(25)26/h14-15,20-21H,5-13,16H2,1-4H3,(H-,28,29,30,31)/t20?,21?,25-,26-/m0/s1 |
| InChI Key | OSDURHXYMXPYAH-LYCIREHVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H37NO4 |
| Molecular Weight | 427.60 g/mol |
| Exact Mass | 427.27225866 g/mol |
| Topological Polar Surface Area (TPSA) | 81.30 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[(4bR,10aS)-3-(2-carboxyethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2d0e2e50-8572-11ee-99cb-0f1b80a7910a.jpg "2D Structure of 2-[(4bR,10aS)-3-(2-carboxyethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6811 | 68.11% |
| Caco-2 | - | 0.6924 | 69.24% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7679 | 76.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8191 | 81.91% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9269 | 92.69% |
| P-glycoprotein inhibitior | - | 0.5295 | 52.95% |
| P-glycoprotein substrate | - | 0.6358 | 63.58% |
| CYP3A4 substrate | + | 0.6620 | 66.20% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8754 | 87.54% |
| CYP3A4 inhibition | - | 0.7374 | 73.74% |
| CYP2C9 inhibition | - | 0.8894 | 88.94% |
| CYP2C19 inhibition | - | 0.7929 | 79.29% |
| CYP2D6 inhibition | - | 0.8403 | 84.03% |
| CYP1A2 inhibition | - | 0.8083 | 80.83% |
| CYP2C8 inhibition | + | 0.5239 | 52.39% |
| CYP inhibitory promiscuity | - | 0.9379 | 93.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6826 | 68.26% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9481 | 94.81% |
| Skin irritation | - | 0.7693 | 76.93% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3598 | 35.98% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8615 | 86.15% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6802 | 68.02% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.9176 | 91.76% |
| Acute Oral Toxicity (c) | III | 0.6878 | 68.78% |
| Estrogen receptor binding | + | 0.7058 | 70.58% |
| Androgen receptor binding | + | 0.6097 | 60.97% |
| Thyroid receptor binding | + | 0.6270 | 62.70% |
| Glucocorticoid receptor binding | + | 0.7298 | 72.98% |
| Aromatase binding | + | 0.7465 | 74.65% |
| PPAR gamma | + | 0.6817 | 68.17% |
| Honey bee toxicity | - | 0.8498 | 84.98% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9493 | 94.93% |
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 | 97.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.23% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.38% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.86% | 95.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.11% | 97.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.79% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.86% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.59% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.43% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.42% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.26% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.12% | 90.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.08% | 98.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.47% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.66% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.16% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.03% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.98% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.93% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.25% | 95.50% |
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 | 10717387 |
| LOTUS | LTS0254844 |
| wikiData | Q105198806 |