2,4-Dimethoxybenzoic acid

Details

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Internal ID 7bef3a56-3145-4c0d-b359-0f3cb80ba958
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
IUPAC Name 2,4-dimethoxybenzoic acid
SMILES (Canonical) COC1=CC(=C(C=C1)C(=O)O)OC
SMILES (Isomeric) COC1=CC(=C(C=C1)C(=O)O)OC
InChI InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)
InChI Key GPVDHNVGGIAOQT-UHFFFAOYSA-N
Popularity 54 references in papers

Physical and Chemical Properties

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Molecular Formula C9H10O4
Molecular Weight 182.17 g/mol
Exact Mass 182.05790880 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.40
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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91-52-1
Benzoic acid, 2,4-dimethoxy-
2.4-dimethoxybenzoic acid
NSC 6316
MFCD00002434
2,4-dimethoxy-benzoic acid
2,4-Dimethoxy benzoic acid
5699CY3NQJ
NSC-6316
EINECS 202-074-1
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-Dimethoxybenzoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9880 98.80%
Caco-2 + 0.7756 77.56%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.9286 92.86%
Subcellular localzation Mitochondria 0.9162 91.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9742 97.42%
OATP1B3 inhibitior + 0.9837 98.37%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9343 93.43%
P-glycoprotein inhibitior - 0.9620 96.20%
P-glycoprotein substrate - 0.9767 97.67%
CYP3A4 substrate - 0.7531 75.31%
CYP2C9 substrate - 0.7791 77.91%
CYP2D6 substrate - 0.8626 86.26%
CYP3A4 inhibition - 0.9343 93.43%
CYP2C9 inhibition - 0.9754 97.54%
CYP2C19 inhibition - 0.8830 88.30%
CYP2D6 inhibition - 0.9652 96.52%
CYP1A2 inhibition - 0.8534 85.34%
CYP2C8 inhibition - 0.8411 84.11%
CYP inhibitory promiscuity - 0.8848 88.48%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6270 62.70%
Carcinogenicity (trinary) Non-required 0.7466 74.66%
Eye corrosion + 0.6027 60.27%
Eye irritation + 0.9733 97.33%
Skin irritation + 0.6773 67.73%
Skin corrosion - 0.9783 97.83%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8341 83.41%
Micronuclear + 0.5107 51.07%
Hepatotoxicity - 0.6060 60.60%
skin sensitisation - 0.9102 91.02%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity + 0.4927 49.27%
Acute Oral Toxicity (c) II 0.7098 70.98%
Estrogen receptor binding - 0.7840 78.40%
Androgen receptor binding - 0.7104 71.04%
Thyroid receptor binding - 0.7520 75.20%
Glucocorticoid receptor binding - 0.9080 90.80%
Aromatase binding - 0.5725 57.25%
PPAR gamma - 0.6343 63.43%
Honey bee toxicity - 0.9794 97.94%
Biodegradation + 0.7250 72.50%
Crustacea aquatic toxicity - 0.9300 93.00%
Fish aquatic toxicity + 0.9273 92.73%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.82% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.76% 95.56%
CHEMBL4208 P20618 Proteasome component C5 91.38% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.85% 86.33%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.73% 81.11%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 88.67% 87.67%
CHEMBL2535 P11166 Glucose transporter 87.69% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.33% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.63% 93.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.15% 97.36%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.12% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.76% 96.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.12% 91.11%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.63% 94.42%
CHEMBL2581 P07339 Cathepsin D 80.46% 98.95%

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.
Aconitum kongboense
Lonicera caerulea
Salvia candidissima

Cross-Links

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PubChem 7052
NPASS NPC270749
LOTUS LTS0037999
wikiData Q63393546