Quercetin 5,4'-dimethyl ether

Details

Top
Internal ID b5a89707-d83e-4ac3-952f-1a8f7deb12a5
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
IUPAC Name 3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-4-one
SMILES (Canonical) COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)O)O)O
SMILES (Isomeric) COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)O)O)O
InChI InChI=1S/C17H14O7/c1-22-11-4-3-8(5-10(11)19)17-16(21)15(20)14-12(23-2)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3
InChI Key QTUNBLFELCXAOU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C17H14O7
Molecular Weight 330.29 g/mol
Exact Mass 330.07395278 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.59
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

Top
Quercetin 5,4'-dimethyl ether
LMPK12112548
AKOS040736465
100648-56-4

2D Structure

Top
2D Structure of Quercetin 5,4'-dimethyl ether

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9730 97.30%
Caco-2 + 0.8105 81.05%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8156 81.56%
OATP2B1 inhibitior - 0.5516 55.16%
OATP1B1 inhibitior + 0.9277 92.77%
OATP1B3 inhibitior + 0.9738 97.38%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.6219 62.19%
P-glycoprotein inhibitior + 0.6458 64.58%
P-glycoprotein substrate - 0.7150 71.50%
CYP3A4 substrate + 0.5728 57.28%
CYP2C9 substrate - 0.8382 83.82%
CYP2D6 substrate - 0.7720 77.20%
CYP3A4 inhibition - 0.5571 55.71%
CYP2C9 inhibition + 0.7766 77.66%
CYP2C19 inhibition + 0.8962 89.62%
CYP2D6 inhibition - 0.7334 73.34%
CYP1A2 inhibition + 0.8679 86.79%
CYP2C8 inhibition + 0.9428 94.28%
CYP inhibitory promiscuity + 0.7750 77.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6135 61.35%
Eye corrosion - 0.9782 97.82%
Eye irritation + 0.7434 74.34%
Skin irritation - 0.6511 65.11%
Skin corrosion - 0.9662 96.62%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6662 66.62%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.9410 94.10%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7636 76.36%
Acute Oral Toxicity (c) III 0.5602 56.02%
Estrogen receptor binding + 0.8984 89.84%
Androgen receptor binding + 0.8004 80.04%
Thyroid receptor binding + 0.6834 68.34%
Glucocorticoid receptor binding + 0.8690 86.90%
Aromatase binding + 0.7783 77.83%
PPAR gamma + 0.8608 86.08%
Honey bee toxicity - 0.8627 86.27%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5151 51.51%
Fish aquatic toxicity + 0.8898 88.98%

Targets

Top

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 97.54% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.92% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.16% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.07% 89.00%
CHEMBL2581 P07339 Cathepsin D 93.70% 98.95%
CHEMBL3194 P02766 Transthyretin 92.15% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.53% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 88.73% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.43% 94.45%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 88.10% 98.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.54% 99.15%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.23% 95.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.63% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.73% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.52% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 82.99% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.65% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.25% 85.14%
CHEMBL1255126 O15151 Protein Mdm4 81.12% 90.20%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.76% 95.53%

Plants that contains it

Top
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.
Litsea triflora
Melicope pteleifolia
Rhododendron moulmainense
Zanthoxylum fagara

Cross-Links

Top
PubChem 15227607
NPASS NPC76576
LOTUS LTS0213341
wikiData Q105227935