Dictyoquinazol B
| Internal ID | edd48f6d-c035-41e3-9bbf-ae9a54873fb0 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20N2O4/c1-23-15-3-5-17-13(7-15)9-19(11-20(17)12-22)18-6-4-16(24-2)8-14(18)10-21/h3-8,12,21H,9-11H2,1-2H3 |
| InChI Key | ZPMNGXXERQAMJD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H20N2O4 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.14230712 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-1,2,3,4-tetrahydroquinazoline-1-carbaldehyde |
| 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde |
| 3-(2-(hydroxymethyl)-4-methoxyphenyl)-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde |
| 3-(2-(hydroxymethyl)-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroquinazoline-1-carbaldehyde |
| RefChem:133212 |
| 476488-21-8 |
| CHEMBL465507 |
| SCHEMBL20138502 |
| CHEBI:174418 |
| 1-Formyl-1,2,3,4-tetrahydro-3-(2-hydroxymethyl-4-methoxyphenyl)-6-methoxyquinazoline |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9330 | 93.30% |
| Caco-2 | + | 0.8371 | 83.71% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7600 | 76.00% |
| OATP2B1 inhibitior | - | 0.7125 | 71.25% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8841 | 88.41% |
| P-glycoprotein inhibitior | - | 0.4419 | 44.19% |
| P-glycoprotein substrate | - | 0.7900 | 79.00% |
| CYP3A4 substrate | + | 0.5284 | 52.84% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.7510 | 75.10% |
| CYP3A4 inhibition | + | 0.5634 | 56.34% |
| CYP2C9 inhibition | - | 0.6038 | 60.38% |
| CYP2C19 inhibition | - | 0.6440 | 64.40% |
| CYP2D6 inhibition | - | 0.7494 | 74.94% |
| CYP1A2 inhibition | - | 0.7966 | 79.66% |
| CYP2C8 inhibition | - | 0.8655 | 86.55% |
| CYP inhibitory promiscuity | + | 0.7520 | 75.20% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6128 | 61.28% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | + | 0.5468 | 54.68% |
| Skin irritation | - | 0.7884 | 78.84% |
| Skin corrosion | - | 0.9533 | 95.33% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4308 | 43.08% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5364 | 53.64% |
| skin sensitisation | - | 0.8928 | 89.28% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6370 | 63.70% |
| Acute Oral Toxicity (c) | III | 0.7211 | 72.11% |
| Estrogen receptor binding | + | 0.9419 | 94.19% |
| Androgen receptor binding | + | 0.7127 | 71.27% |
| Thyroid receptor binding | + | 0.6298 | 62.98% |
| Glucocorticoid receptor binding | + | 0.7662 | 76.62% |
| Aromatase binding | + | 0.7345 | 73.45% |
| PPAR gamma | + | 0.7551 | 75.51% |
| Honey bee toxicity | - | 0.9304 | 93.04% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.6946 | 69.46% |
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 | 98.10% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.54% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.35% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.12% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.16% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.68% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.37% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.02% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.85% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.91% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.88% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.48% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.22% | 95.89% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 82.84% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.84% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10903565 |
| LOTUS | LTS0216012 |
| wikiData | Q77374070 |