3,10-Dihydroxy-9,11-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
| Internal ID | 3442f958-a71c-4f0e-8560-8b9b913fe912 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | 3,10-dihydroxy-9,11-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H17NO5/c1-24-15-9-11-8-14-13-4-3-12(21)7-10(13)5-6-20(14)19(23)16(11)18(25-2)17(15)22/h3-4,7-9,21-22H,5-6H2,1-2H3 |
| InChI Key | OKUCNTRUAHRGRI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H17NO5 |
| Molecular Weight | 339.30 g/mol |
| Exact Mass | 339.11067264 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3,10-Dihydroxy-9,11-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/310-dihydroxy-911-dimethoxy-56-dihydroisoquinolino21-bisoquinolin-8-one.jpg "2D Structure of 3,10-Dihydroxy-9,11-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7163 | 71.63% |
| Caco-2 | + | 0.7661 | 76.61% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7636 | 76.36% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8631 | 86.31% |
| OATP1B3 inhibitior | + | 0.9533 | 95.33% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6796 | 67.96% |
| P-glycoprotein inhibitior | - | 0.6292 | 62.92% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6371 | 63.71% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7914 | 79.14% |
| CYP3A4 inhibition | - | 0.8930 | 89.30% |
| CYP2C9 inhibition | - | 0.9408 | 94.08% |
| CYP2C19 inhibition | - | 0.8602 | 86.02% |
| CYP2D6 inhibition | - | 0.8708 | 87.08% |
| CYP1A2 inhibition | + | 0.6349 | 63.49% |
| CYP2C8 inhibition | + | 0.5200 | 52.00% |
| CYP inhibitory promiscuity | - | 0.6231 | 62.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6247 | 62.47% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.6791 | 67.91% |
| Skin irritation | - | 0.8084 | 80.84% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8846 | 88.46% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | - | 0.9223 | 92.23% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8569 | 85.69% |
| Acute Oral Toxicity (c) | III | 0.6594 | 65.94% |
| Estrogen receptor binding | + | 0.8900 | 89.00% |
| Androgen receptor binding | + | 0.5535 | 55.35% |
| Thyroid receptor binding | + | 0.7297 | 72.97% |
| Glucocorticoid receptor binding | + | 0.8528 | 85.28% |
| Aromatase binding | - | 0.4940 | 49.40% |
| PPAR gamma | + | 0.8726 | 87.26% |
| Honey bee toxicity | - | 0.8875 | 88.75% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.5451 | 54.51% |
| Fish aquatic toxicity | - | 0.7444 | 74.44% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.33% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.46% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.74% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.70% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.54% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.13% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.43% | 90.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 91.35% | 91.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.15% | 92.94% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.90% | 95.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.36% | 90.71% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.10% | 80.78% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.45% | 95.78% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.37% | 98.75% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.69% | 95.53% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.69% | 99.17% |
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 | 10065787 |
| LOTUS | LTS0051566 |
| wikiData | Q105193766 |