2,9-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol
| Internal ID | 4d50d631-a810-4912-9127-c7c4141c514c |
| Taxonomy | Alkaloids and derivatives > Aporphines |
| IUPAC Name | 2,9-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H19NO4/c1-22-14-7-10-5-12-16-9(3-4-19-12)6-15(23-2)18(21)17(16)11(10)8-13(14)20/h6-8,12,19-21H,3-5H2,1-2H3 |
| InChI Key | FZJWLNXWMOGPLL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H19NO4 |
| Molecular Weight | 313.30 g/mol |
| Exact Mass | 313.13140809 g/mol |
| Topological Polar Surface Area (TPSA) | 71.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2,9-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol](https://plantaedb.com/storage/docs/compounds/2023/11/29-dimethoxy-566a7-tetrahydro-4h-dibenzodegquinoline-110-diol.jpg "2D Structure of 2,9-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9664 | 96.64% |
| Caco-2 | + | 0.6476 | 64.76% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6245 | 62.45% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.8839 | 88.39% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6827 | 68.27% |
| P-glycoprotein inhibitior | - | 0.7839 | 78.39% |
| P-glycoprotein substrate | - | 0.6125 | 61.25% |
| CYP3A4 substrate | + | 0.5624 | 56.24% |
| CYP2C9 substrate | - | 0.6360 | 63.60% |
| CYP2D6 substrate | + | 0.7728 | 77.28% |
| CYP3A4 inhibition | - | 0.8529 | 85.29% |
| CYP2C9 inhibition | - | 0.9327 | 93.27% |
| CYP2C19 inhibition | - | 0.8031 | 80.31% |
| CYP2D6 inhibition | + | 0.5852 | 58.52% |
| CYP1A2 inhibition | - | 0.5238 | 52.38% |
| CYP2C8 inhibition | + | 0.5739 | 57.39% |
| CYP inhibitory promiscuity | - | 0.8538 | 85.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7423 | 74.23% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.8686 | 86.86% |
| Skin irritation | - | 0.6813 | 68.13% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5377 | 53.77% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8787 | 87.87% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8312 | 83.12% |
| Acute Oral Toxicity (c) | III | 0.5164 | 51.64% |
| Estrogen receptor binding | + | 0.8527 | 85.27% |
| Androgen receptor binding | - | 0.5376 | 53.76% |
| Thyroid receptor binding | + | 0.7998 | 79.98% |
| Glucocorticoid receptor binding | + | 0.8103 | 81.03% |
| Aromatase binding | + | 0.6232 | 62.32% |
| PPAR gamma | + | 0.7726 | 77.26% |
| Honey bee toxicity | - | 0.8802 | 88.02% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5249 | 52.49% |
| Fish aquatic toxicity | - | 0.5662 | 56.62% |
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 | 98.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.11% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.98% | 92.94% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 93.54% | 91.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.58% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.01% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.85% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.62% | 90.00% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 90.16% | 88.48% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.59% | 86.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.21% | 95.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.70% | 93.99% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.44% | 96.21% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.12% | 95.56% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 85.73% | 91.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.57% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.62% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.57% | 94.00% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 84.10% | 95.55% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.89% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.84% | 98.75% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 83.74% | 98.11% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.46% | 91.03% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.43% | 89.62% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.85% | 92.68% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.62% | 100.00% |
| CHEMBL3194 | P02766 | Transthyretin | 80.21% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.15% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75051931 |
| LOTUS | LTS0274111 |
| wikiData | Q105004980 |