2',4,4',6'-Tetramethoxychalcone

Details

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Internal ID 717b8054-ce60-4bf6-9228-e1aa55347e43
Taxonomy Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids
IUPAC Name (E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILES (Canonical) COC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)OC
SMILES (Isomeric) COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)OC)OC
InChI InChI=1S/C19H20O5/c1-21-14-8-5-13(6-9-14)7-10-16(20)19-17(23-3)11-15(22-2)12-18(19)24-4/h5-12H,1-4H3/b10-7+
InChI Key JQNMAEHFTQBROH-JXMROGBWSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C19H20O5
Molecular Weight 328.40 g/mol
Exact Mass 328.13107373 g/mol
Topological Polar Surface Area (TPSA) 54.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.62
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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25163-67-1
(E)-1-(2,4,6-Trimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CHEMBL32339
JQNMAEHFTQBROH-JXMROGBWSA-N
2',4',6',4-Tetramethoxychalcone
AKOS024287187
2/',4,4/',6/'-Tetramethoxychalcone
4,2',4',6'-TETRAMETHOXYCHALCONE
AQ-358/42003066
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2',4,4',6'-Tetramethoxychalcone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.9391 93.91%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.8622 86.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9529 95.29%
OATP1B3 inhibitior + 0.9863 98.63%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.7543 75.43%
P-glycoprotein inhibitior + 0.8842 88.42%
P-glycoprotein substrate - 0.9522 95.22%
CYP3A4 substrate - 0.5984 59.84%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.7945 79.45%
CYP3A4 inhibition + 0.6662 66.62%
CYP2C9 inhibition - 0.9323 93.23%
CYP2C19 inhibition + 0.7447 74.47%
CYP2D6 inhibition - 0.9478 94.78%
CYP1A2 inhibition + 0.9427 94.27%
CYP2C8 inhibition + 0.5650 56.50%
CYP inhibitory promiscuity + 0.8909 89.09%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7149 71.49%
Carcinogenicity (trinary) Non-required 0.5865 58.65%
Eye corrosion - 0.9561 95.61%
Eye irritation + 0.7189 71.89%
Skin irritation - 0.8454 84.54%
Skin corrosion - 0.9935 99.35%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6873 68.73%
Micronuclear + 0.5233 52.33%
Hepatotoxicity + 0.5158 51.58%
skin sensitisation - 0.9170 91.70%
Respiratory toxicity - 0.9111 91.11%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity + 0.4611 46.11%
Acute Oral Toxicity (c) III 0.6050 60.50%
Estrogen receptor binding + 0.9182 91.82%
Androgen receptor binding + 0.7615 76.15%
Thyroid receptor binding + 0.7130 71.30%
Glucocorticoid receptor binding + 0.8563 85.63%
Aromatase binding + 0.7740 77.40%
PPAR gamma + 0.7853 78.53%
Honey bee toxicity - 0.9512 95.12%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9928 99.28%

Targets

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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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.84% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.40% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.21% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.59% 86.33%
CHEMBL4208 P20618 Proteasome component C5 93.14% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.84% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.63% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.45% 95.50%
CHEMBL2535 P11166 Glucose transporter 83.25% 98.75%
CHEMBL3194 P02766 Transthyretin 82.21% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.53% 91.07%

Plants that contains it

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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.
Gamochaeta malvinensis
Pseudognaphalium affine

Cross-Links

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PubChem 5378566
NPASS NPC211120
ChEMBL CHEMBL32339
LOTUS LTS0011781
wikiData Q105133555