(13aS)-3,10-dihydroxy-9,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
| Internal ID | a0b9e27c-41f5-45d5-8e72-c8301fe99cb5 |
| Taxonomy | Alkaloids and derivatives > Protoberberine alkaloids and derivatives |
| IUPAC Name | (13aS)-3,10-dihydroxy-9,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H19NO5/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/h3-4,7,9,14,21-22H,5-6,8H2,1-2H3/t14-/m0/s1 |
| InChI Key | UAEQPGJNTGBPLI-AWEZNQCLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H19NO5 |
| Molecular Weight | 341.40 g/mol |
| Exact Mass | 341.12632271 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (13aS)-3,10-dihydroxy-9,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/13as-310-dihydroxy-911-dimethoxy-561313a-tetrahydroisoquinolino21-bisoquinolin-8-one.jpg "2D Structure of (13aS)-3,10-dihydroxy-9,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7657 | 76.57% |
| Caco-2 | + | 0.7252 | 72.52% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8778 | 87.78% |
| OATP2B1 inhibitior | - | 0.5806 | 58.06% |
| OATP1B1 inhibitior | + | 0.9013 | 90.13% |
| OATP1B3 inhibitior | + | 0.9520 | 95.20% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7207 | 72.07% |
| P-glycoprotein inhibitior | - | 0.6917 | 69.17% |
| P-glycoprotein substrate | + | 0.5198 | 51.98% |
| CYP3A4 substrate | + | 0.6772 | 67.72% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.7688 | 76.88% |
| CYP3A4 inhibition | - | 0.9085 | 90.85% |
| CYP2C9 inhibition | - | 0.9397 | 93.97% |
| CYP2C19 inhibition | - | 0.7197 | 71.97% |
| CYP2D6 inhibition | - | 0.7652 | 76.52% |
| CYP1A2 inhibition | + | 0.6577 | 65.77% |
| CYP2C8 inhibition | + | 0.6012 | 60.12% |
| CYP inhibitory promiscuity | - | 0.7662 | 76.62% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6671 | 66.71% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.7551 | 75.51% |
| Skin irritation | - | 0.7917 | 79.17% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7827 | 78.27% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6699 | 66.99% |
| skin sensitisation | - | 0.9123 | 91.23% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8269 | 82.69% |
| Acute Oral Toxicity (c) | III | 0.6283 | 62.83% |
| Estrogen receptor binding | + | 0.6239 | 62.39% |
| Androgen receptor binding | + | 0.5874 | 58.74% |
| Thyroid receptor binding | + | 0.6289 | 62.89% |
| Glucocorticoid receptor binding | + | 0.7766 | 77.66% |
| Aromatase binding | - | 0.6803 | 68.03% |
| PPAR gamma | + | 0.7420 | 74.20% |
| Honey bee toxicity | - | 0.8878 | 88.78% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5651 | 56.51% |
| Fish aquatic toxicity | + | 0.6939 | 69.39% |
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 | 98.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.75% | 98.95% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 97.66% | 95.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.64% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.45% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.69% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.13% | 94.45% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 94.96% | 91.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.82% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.11% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.50% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.06% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.37% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.34% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.72% | 91.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.65% | 91.19% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.28% | 85.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.79% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.74% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.92% | 89.62% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.84% | 95.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.38% | 99.17% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 81.80% | 100.00% |
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compound!
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| PubChem | 10042936 |
| LOTUS | LTS0267017 |
| wikiData | Q105268689 |