7-[[(5S)-5-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-yl]oxy]-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one
| Internal ID | 9ecbf332-8c1f-438b-88c1-a095f7593079 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines |
| IUPAC Name | 7-[[(5S)-5-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-yl]oxy]-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H38N2O8/c1-38-13-12-25-18-33-35(45-21-44-33)36(47-32-19-27-24(17-30(32)43-4)11-14-39(2)37(27)41)34(25)28(38)15-22-5-8-26(9-6-22)46-31-16-23(20-40)7-10-29(31)42-3/h5-10,16-19,28,40H,11-15,20-21H2,1-4H3/t28-/m0/s1 |
| InChI Key | AZTSGXVHYLFWDL-NDEPHWFRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H38N2O8 |
| Molecular Weight | 638.70 g/mol |
| Exact Mass | 638.26281617 g/mol |
| Topological Polar Surface Area (TPSA) | 99.20 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.91 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 7-[[(5S)-5-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-yl]oxy]-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/c7b46a80-85dd-11ee-a5f4-bffda4f78ba1.jpg "2D Structure of 7-[[(5S)-5-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-yl]oxy]-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8950 | 89.50% |
| Caco-2 | - | 0.6465 | 64.65% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4994 | 49.94% |
| OATP2B1 inhibitior | - | 0.5660 | 56.60% |
| OATP1B1 inhibitior | + | 0.8850 | 88.50% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9970 | 99.70% |
| P-glycoprotein inhibitior | + | 0.9324 | 93.24% |
| P-glycoprotein substrate | + | 0.5501 | 55.01% |
| CYP3A4 substrate | + | 0.7261 | 72.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6703 | 67.03% |
| CYP3A4 inhibition | - | 0.6062 | 60.62% |
| CYP2C9 inhibition | - | 0.8573 | 85.73% |
| CYP2C19 inhibition | - | 0.7354 | 73.54% |
| CYP2D6 inhibition | - | 0.8488 | 84.88% |
| CYP1A2 inhibition | - | 0.9458 | 94.58% |
| CYP2C8 inhibition | + | 0.6417 | 64.17% |
| CYP inhibitory promiscuity | - | 0.7491 | 74.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6311 | 63.11% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9348 | 93.48% |
| Skin irritation | - | 0.7971 | 79.71% |
| Skin corrosion | - | 0.9462 | 94.62% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8347 | 83.47% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8954 | 89.54% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7282 | 72.82% |
| Acute Oral Toxicity (c) | III | 0.7473 | 74.73% |
| Estrogen receptor binding | + | 0.8243 | 82.43% |
| Androgen receptor binding | + | 0.7092 | 70.92% |
| Thyroid receptor binding | + | 0.5971 | 59.71% |
| Glucocorticoid receptor binding | + | 0.8244 | 82.44% |
| Aromatase binding | + | 0.6070 | 60.70% |
| PPAR gamma | + | 0.7003 | 70.03% |
| Honey bee toxicity | - | 0.7008 | 70.08% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8642 | 86.42% |
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 | 98.83% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.73% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.62% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.48% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.12% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.02% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.60% | 94.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 94.59% | 90.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.26% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.95% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.86% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.23% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.41% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.53% | 99.17% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 91.21% | 97.43% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 89.86% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.75% | 97.25% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 89.15% | 95.78% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 88.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.45% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.31% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.16% | 97.09% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 86.42% | 96.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.61% | 94.45% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 83.97% | 96.76% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.95% | 85.14% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 82.97% | 97.31% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.84% | 80.78% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.41% | 92.94% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 81.97% | 95.12% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 81.70% | 94.05% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.53% | 95.53% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.37% | 82.67% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.60% | 91.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.39% | 89.50% |
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 | 102512449 |
| LOTUS | LTS0220177 |
| wikiData | Q104921922 |