Diferuloyltartaric acid

Details

• Internal ID: 7f4ecfec-ebe1-4775-8bb0-1ab499ac6f57
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
• IUPAC Name: 2,3-dihydroxy-2,3-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]butanedioic acid
• InChI: InChI=1S/C24H22O12/c1-35-17-11-13(3-7-15(17)25)5-9-19(27)23(33,21(29)30)24(34,22(31)32)20(28)10-6-14-4-8-16(26)18(12-14)36-2/h3-12,25-26,33-34H,1-2H3,(H,29,30)(H,31,32)/b9-5+,10-6+
• InChI Key: PDQGMEAKRAKBNI-NXZHAISVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₂O₁₂
• Molecular Weight: 502.40 g/mol
• Exact Mass: 502.11112613 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.61
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9132	91.32%
Caco-2	-	0.8400	84.00%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7490	74.90%
OATP2B1 inhibitior	+	0.5713	57.13%
OATP1B1 inhibitior	+	0.9388	93.88%
OATP1B3 inhibitior	+	0.9257	92.57%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8338	83.38%
BSEP inhibitior	+	0.8907	89.07%
P-glycoprotein inhibitior	+	0.5968	59.68%
P-glycoprotein substrate	-	0.9455	94.55%
CYP3A4 substrate	-	0.5615	56.15%
CYP2C9 substrate	-	0.7922	79.22%
CYP2D6 substrate	-	0.8542	85.42%
CYP3A4 inhibition	-	0.7511	75.11%
CYP2C9 inhibition	-	0.7067	70.67%
CYP2C19 inhibition	-	0.8671	86.71%
CYP2D6 inhibition	-	0.9211	92.11%
CYP1A2 inhibition	-	0.7202	72.02%
CYP2C8 inhibition	+	0.5277	52.77%
CYP inhibitory promiscuity	-	0.8324	83.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8152	81.52%
Carcinogenicity (trinary)	Non-required	0.6315	63.15%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.7591	75.91%
Skin irritation	-	0.7326	73.26%
Skin corrosion	-	0.8582	85.82%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.7498	74.98%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.8367	83.67%
Acute Oral Toxicity (c)	III	0.7472	74.72%
Estrogen receptor binding	+	0.6868	68.68%
Androgen receptor binding	+	0.8180	81.80%
Thyroid receptor binding	+	0.5639	56.39%
Glucocorticoid receptor binding	+	0.6055	60.55%
Aromatase binding	+	0.5637	56.37%
PPAR gamma	+	0.6806	68.06%
Honey bee toxicity	-	0.9390	93.90%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9934	99.34%

Targets

Proven Targets:

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	96.86%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.66%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.94%	95.56%
CHEMBL3194	P02766	Transthyretin	93.22%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.61%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.47%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.44%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	87.05%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.46%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.46%	95.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.31%	89.62%
CHEMBL2581	P07339	Cathepsin D	84.04%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.85%	99.15%
CHEMBL1255126	O15151	Protein Mdm4	83.35%	90.20%
CHEMBL2535	P11166	Glucose transporter	81.58%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	81.26%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129855411
• LOTUS: LTS0061420
• wikiData: Q104399477