Demethylaaptamine
| Internal ID | 2d12a160-0739-47e4-bf46-c76763f05102 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > 8-hydroxyquinolines |
| IUPAC Name | 12-hydroxy-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),7,9-pentaen-11-one |
| SMILES (Canonical) | C1=CNC2=C3C1=CC(=O)C(=C3NC=C2)O |
| SMILES (Isomeric) | C1=CNC2=C3C1=CC(=O)C(=C3NC=C2)O |
| InChI | InChI=1S/C11H8N2O2/c14-8-5-6-1-3-12-7-2-4-13-10(9(6)7)11(8)15/h1-5,12-13,15H |
| InChI Key | NHBBADJLMIUAAT-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C11H8N2O2 |
| Molecular Weight | 200.19 g/mol |
| Exact Mass | 200.058577502 g/mol |
| Topological Polar Surface Area (TPSA) | 61.40 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| 342882-90-0 |
| 8,9-di-O-aaptamine |
| CHEMBL491094 |
| SCHEMBL8014478 |
| DTXSID90434875 |
| BDBM50476978 |
| 1H-Benzo[de][1,6]naphthyridine-8,9-diol (8,9-demethylaaptamine) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | - | 0.5728 | 57.28% |
| Blood Brain Barrier | + | 0.6379 | 63.79% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6492 | 64.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8746 | 87.46% |
| OATP1B3 inhibitior | + | 0.9540 | 95.40% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8049 | 80.49% |
| P-glycoprotein inhibitior | - | 0.9616 | 96.16% |
| P-glycoprotein substrate | - | 0.9296 | 92.96% |
| CYP3A4 substrate | - | 0.6328 | 63.28% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8326 | 83.26% |
| CYP3A4 inhibition | - | 0.8573 | 85.73% |
| CYP2C9 inhibition | - | 0.5928 | 59.28% |
| CYP2C19 inhibition | + | 0.5821 | 58.21% |
| CYP2D6 inhibition | - | 0.7718 | 77.18% |
| CYP1A2 inhibition | + | 0.8788 | 87.88% |
| CYP2C8 inhibition | - | 0.8039 | 80.39% |
| CYP inhibitory promiscuity | - | 0.5317 | 53.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7623 | 76.23% |
| Eye corrosion | - | 0.9958 | 99.58% |
| Eye irritation | + | 0.9610 | 96.10% |
| Skin irritation | - | 0.7809 | 78.09% |
| Skin corrosion | - | 0.9599 | 95.99% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8186 | 81.86% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8193 | 81.93% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6794 | 67.94% |
| Acute Oral Toxicity (c) | III | 0.5003 | 50.03% |
| Estrogen receptor binding | + | 0.8742 | 87.42% |
| Androgen receptor binding | + | 0.5465 | 54.65% |
| Thyroid receptor binding | + | 0.6929 | 69.29% |
| Glucocorticoid receptor binding | + | 0.8721 | 87.21% |
| Aromatase binding | + | 0.8157 | 81.57% |
| PPAR gamma | + | 0.7689 | 76.89% |
| Honey bee toxicity | - | 0.9390 | 93.90% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.7196 | 71.96% |
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 | 98.32% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.24% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.12% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.80% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.75% | 83.10% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 86.60% | 81.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.89% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.58% | 94.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.78% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.32% | 90.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.01% | 95.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10058609 |
| LOTUS | LTS0096027 |
| wikiData | Q82249450 |