Artemexitin

Details

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Internal ID 741951bd-6601-4ff6-92a9-26eac0de6e2a
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 3-O-methylated flavonoids
IUPAC Name 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one
SMILES (Canonical) COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC
SMILES (Isomeric) COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC
InChI InChI=1S/C17H14O8/c1-23-12-4-7(3-10(20)14(12)21)16-17(24-2)15(22)13-9(19)5-8(18)6-11(13)25-16/h3-6,18-21H,1-2H3
InChI Key ZMQFEBINFTWTLH-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C17H14O8
Molecular Weight 346.30 g/mol
Exact Mass 346.06886740 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.30
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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LMPK12112780
5,7,3',4'-tetrahydroxy-3,5'-dimethoxyflavone

2D Structure

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2D Structure of Artemexitin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8965 89.65%
Caco-2 + 0.5948 59.48%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6457 64.57%
OATP2B1 inhibitior + 0.5754 57.54%
OATP1B1 inhibitior + 0.8809 88.09%
OATP1B3 inhibitior + 0.9828 98.28%
MATE1 inhibitior + 0.5400 54.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.7658 76.58%
P-glycoprotein inhibitior - 0.5124 51.24%
P-glycoprotein substrate - 0.7137 71.37%
CYP3A4 substrate + 0.5513 55.13%
CYP2C9 substrate - 0.6887 68.87%
CYP2D6 substrate - 0.8370 83.70%
CYP3A4 inhibition + 0.6914 69.14%
CYP2C9 inhibition - 0.8489 84.89%
CYP2C19 inhibition - 0.6694 66.94%
CYP2D6 inhibition - 0.8174 81.74%
CYP1A2 inhibition + 0.8416 84.16%
CYP2C8 inhibition + 0.8995 89.95%
CYP inhibitory promiscuity + 0.6916 69.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6616 66.16%
Eye corrosion - 0.9801 98.01%
Eye irritation + 0.6546 65.46%
Skin irritation - 0.6619 66.19%
Skin corrosion - 0.9271 92.71%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6509 65.09%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.9068 90.68%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6650 66.50%
Acute Oral Toxicity (c) III 0.5234 52.34%
Estrogen receptor binding + 0.8899 88.99%
Androgen receptor binding + 0.7661 76.61%
Thyroid receptor binding + 0.5275 52.75%
Glucocorticoid receptor binding + 0.8671 86.71%
Aromatase binding + 0.7887 78.87%
PPAR gamma + 0.8066 80.66%
Honey bee toxicity - 0.8933 89.33%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5049 50.49%
Fish aquatic toxicity + 0.8835 88.35%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.61% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.74% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.09% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.78% 86.33%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 91.84% 98.11%
CHEMBL3194 P02766 Transthyretin 91.49% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.07% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.76% 99.17%
CHEMBL2581 P07339 Cathepsin D 88.09% 98.95%
CHEMBL2002 P12268 Inosine-5'-monophosphate dehydrogenase 2 87.85% 98.21%
CHEMBL3401 O75469 Pregnane X receptor 86.57% 94.73%
CHEMBL2424 Q04760 Glyoxalase I 85.81% 91.67%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.76% 99.15%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.75% 94.42%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.70% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.34% 94.45%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.30% 95.64%
CHEMBL1929 P47989 Xanthine dehydrogenase 82.50% 96.12%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.44% 99.23%
CHEMBL4208 P20618 Proteasome component C5 81.43% 90.00%
CHEMBL1255126 O15151 Protein Mdm4 81.11% 90.20%

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.
Aeonium lindleyi
Elegia microcarpa

Cross-Links

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PubChem 44259710
LOTUS LTS0156634
wikiData Q105379673