[(4aS,5R,8aS)-6-methyl-5,7,8,8a-tetrahydro-4aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-(4-methoxyphenyl)methanone
| Internal ID | 7c29451e-f5f5-4ec2-8443-fa5fc1526d24 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines |
| IUPAC Name | [(4aS,5R,8aS)-6-methyl-5,7,8,8a-tetrahydro-4aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-(4-methoxyphenyl)methanone |
| SMILES (Canonical) | CN1CCC2C=C3C(=CC2C1C(=O)C4=CC=C(C=C4)OC)OCO3 |
| SMILES (Isomeric) | CN1CC[C@@H]2C=C3C(=C[C@H]2[C@@H]1C(=O)C4=CC=C(C=C4)OC)OCO3 |
| InChI | InChI=1S/C19H21NO4/c1-20-8-7-13-9-16-17(24-11-23-16)10-15(13)18(20)19(21)12-3-5-14(22-2)6-4-12/h3-6,9-10,13,15,18H,7-8,11H2,1-2H3/t13-,15-,18-/m1/s1 |
| InChI Key | DUZLMKNDSNYZDU-DDUZABMNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H21NO4 |
| Molecular Weight | 327.40 g/mol |
| Exact Mass | 327.14705815 g/mol |
| Topological Polar Surface Area (TPSA) | 48.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(4aS,5R,8aS)-6-methyl-5,7,8,8a-tetrahydro-4aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-(4-methoxyphenyl)methanone](https://plantaedb.com/storage/docs/compounds/2023/11/608790d0-87a3-11ee-a7ed-f751e049f212.jpg "2D Structure of [(4aS,5R,8aS)-6-methyl-5,7,8,8a-tetrahydro-4aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-(4-methoxyphenyl)methanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9714 | 97.14% |
| Caco-2 | + | 0.8107 | 81.07% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4182 | 41.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9400 | 94.00% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8596 | 85.96% |
| P-glycoprotein inhibitior | - | 0.4365 | 43.65% |
| P-glycoprotein substrate | - | 0.5821 | 58.21% |
| CYP3A4 substrate | + | 0.5868 | 58.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4827 | 48.27% |
| CYP3A4 inhibition | + | 0.7202 | 72.02% |
| CYP2C9 inhibition | - | 0.7438 | 74.38% |
| CYP2C19 inhibition | - | 0.6101 | 61.01% |
| CYP2D6 inhibition | + | 0.5179 | 51.79% |
| CYP1A2 inhibition | - | 0.5893 | 58.93% |
| CYP2C8 inhibition | - | 0.8624 | 86.24% |
| CYP inhibitory promiscuity | + | 0.5827 | 58.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5034 | 50.34% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9880 | 98.80% |
| Skin irritation | - | 0.7557 | 75.57% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.6619 | 66.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6732 | 67.32% |
| Micronuclear | + | 0.5274 | 52.74% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8273 | 82.73% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6651 | 66.51% |
| Acute Oral Toxicity (c) | III | 0.6728 | 67.28% |
| Estrogen receptor binding | + | 0.6532 | 65.32% |
| Androgen receptor binding | + | 0.6956 | 69.56% |
| Thyroid receptor binding | - | 0.6549 | 65.49% |
| Glucocorticoid receptor binding | + | 0.6334 | 63.34% |
| Aromatase binding | - | 0.6131 | 61.31% |
| PPAR gamma | - | 0.5356 | 53.56% |
| Honey bee toxicity | - | 0.9304 | 93.04% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8495 | 84.95% |
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 |
|---|---|---|---|---|
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.83% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.39% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.47% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.12% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 89.02% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.52% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.38% | 97.25% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.96% | 87.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.47% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.59% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.02% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.43% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.69% | 92.62% |
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 | 162942703 |
| LOTUS | LTS0245546 |
| wikiData | Q104989745 |