Homoveratric acid

Details

• Internal ID: eaa201a9-ff2f-47c4-8ee7-a5d463a4c6b9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 2-(3,4-dimethoxyphenyl)acetic acid
• SMILES (Canonical): COC1=C(C=C(C=C1)CC(=O)O)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)CC(=O)O)OC
• InChI: InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
• InChI Key: WUAXWQRULBZETB-UHFFFAOYSA-N
• Popularity: 111 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.33
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 93-40-3
• 3,4-Dimethoxyphenylacetic acid
• 2-(3,4-dimethoxyphenyl)acetic acid
• (3,4-DIMETHOXYPHENYL)ACETIC ACID
• Benzeneacetic acid, 3,4-dimethoxy-
• (3,4-Dimethoxyphenyl) Acetic Acid
• Homoveratrumic acid
• 3,4-Dimethoxyphenylaceticacid
• 3,4-Dimethoxybenzeneacetic acid
• 3,4-Dimethoxyphenyl acetic acid
• (3,4-Dimethoxy-phenyl)-acetic acid
• Acetic acid, (3,4-dimethoxyphenyl)-
• 3,4-(Dimethoxy)benzeneacetic acid
• MFCD00004335
• YY50GIT3C7
• NSC-2753
• NSC-27897
• Benzeneacetic acid,4-dimethoxy-
• Acetic acid,4-dimethoxyphenyl)-
• 3,4-(Dimethoxyphenyl) acetic acid
• NSC 2753
• EINECS 202-244-5
• BRN 1110282
• Homoveratrate
• homovaretic acid
• AI3-23354
• 2-(3,4-dimethoxyphenyl)aceticacid
• ChemDiv3_014360
• 3,4-Dimethoxyphenylacetate
• bmse000682
• UNII-YY50GIT3C7
• 3,4-Dimethoxybenzeneacetate
• (3,4-Dimethoxyphenyl)acetate
• SCHEMBL153055
• 3,4-dimethoxy-phenylacetic acid
• 3,4-dimethoxyphenyl-acetic acid
• DTXSID5059086
• CHEBI:86655
• NSC2753
• HMS1513M16
• KUC108679N
• 3,4-Dimethyloxy phenyl acetic acid
• Acetic acid, 3,4-dimethoxyphenyl-
• HY-Y0771
• NSC27897
• s3961
• 3,4-Dimethoxyphenylacetic acid, 98%
• AKOS000119394
• BS-4085
• CCG-266554
• CS-W020108
• alpha-(3,4-dimethoxyphenyl)acetic acid
• IDI1_030158
• AC-15716
• KSC-11-262-2
• SY006121
• AM20060235
• BB 0248998
• D0640
• EU-0066571
• FT-0612084
• 2-(3,4-DIMETHOXYPHENYL)ETHANOIC ACID
• EN300-17388
• H-3300
• AK-968/41169417
• Homoveratric acid, Vetec(TM) reagent grade, 98%
• SR-01000596943
• (3,4-Dimethoxyphenyl)acetic Acid(Homoveratric Acid)
• SR-01000596943-1
• Q10395556
• Z56924495
• F0902-7631
• InChI=1/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9850	98.50%
Caco-2	+	0.9148	91.48%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8981	89.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9326	93.26%
OATP1B3 inhibitior	+	0.9554	95.54%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9276	92.76%
P-glycoprotein inhibitior	-	0.9772	97.72%
P-glycoprotein substrate	-	0.8974	89.74%
CYP3A4 substrate	-	0.6551	65.51%
CYP2C9 substrate	+	0.5512	55.12%
CYP2D6 substrate	-	0.7906	79.06%
CYP3A4 inhibition	-	0.9522	95.22%
CYP2C9 inhibition	-	0.9712	97.12%
CYP2C19 inhibition	-	0.9124	91.24%
CYP2D6 inhibition	-	0.9167	91.67%
CYP1A2 inhibition	-	0.9308	93.08%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9209	92.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7433	74.33%
Carcinogenicity (trinary)	Non-required	0.7431	74.31%
Eye corrosion	-	0.7391	73.91%
Eye irritation	+	0.9629	96.29%
Skin irritation	+	0.7025	70.25%
Skin corrosion	-	0.9600	96.00%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5750	57.50%
Micronuclear	-	0.5381	53.81%
Hepatotoxicity	+	0.5872	58.72%
skin sensitisation	-	0.7909	79.09%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.8064	80.64%
Acute Oral Toxicity (c)	III	0.6264	62.64%
Estrogen receptor binding	-	0.7066	70.66%
Androgen receptor binding	-	0.8449	84.49%
Thyroid receptor binding	-	0.8072	80.72%
Glucocorticoid receptor binding	-	0.8365	83.65%
Aromatase binding	-	0.5594	55.94%
PPAR gamma	-	0.7144	71.44%
Honey bee toxicity	-	0.9648	96.48%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7777	77.77%
Fish aquatic toxicity	+	0.7628	76.28%

Targets

Proven Targets:

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	97.51%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	95.70%	90.20%
CHEMBL2581	P07339	Cathepsin D	95.49%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.07%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.05%	86.33%
CHEMBL2216739	Q92523	Carnitine O-palmitoyltransferase 1, muscle isoform	88.08%	88.33%
CHEMBL2535	P11166	Glucose transporter	86.90%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.69%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.46%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.61%	96.00%
CHEMBL4208	P20618	Proteasome component C5	83.10%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.82%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.81%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.73%	94.45%

Plants that contains it

• Olea europaea
• Zingiber officinale

Cross-Links

• PubChem: 7139
• LOTUS: LTS0271925
• wikiData: Q10395556