(3,4-Dihydroxybenzoyl) 3,4-dihydroxybenzoate

Details

• Internal ID: 60703154-affb-4ad5-ad18-5a9c848ce0a5
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (3,4-dihydroxybenzoyl) 3,4-dihydroxybenzoate
• SMILES (Canonical): C1=CC(=C(C=C1C(=O)OC(=O)C2=CC(=C(C=C2)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C(=O)OC(=O)C2=CC(=C(C=C2)O)O)O)O
• InChI: InChI=1S/C14H10O7/c15-9-3-1-7(5-11(9)17)13(19)21-14(20)8-2-4-10(16)12(18)6-8/h1-6,15-18H
• InChI Key: INZJGLGPSGHIGY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₇
• Molecular Weight: 290.22 g/mol
• Exact Mass: 290.04265265 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• SCHEMBL15611098

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9288	92.88%
Caco-2	-	0.6168	61.68%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8677	86.77%
OATP2B1 inhibitior	+	0.5609	56.09%
OATP1B1 inhibitior	+	0.9687	96.87%
OATP1B3 inhibitior	+	0.9227	92.27%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8595	85.95%
P-glycoprotein inhibitior	-	0.9391	93.91%
P-glycoprotein substrate	-	0.9928	99.28%
CYP3A4 substrate	-	0.7198	71.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8153	81.53%
CYP3A4 inhibition	-	0.9560	95.60%
CYP2C9 inhibition	-	0.8081	80.81%
CYP2C19 inhibition	-	0.9428	94.28%
CYP2D6 inhibition	-	0.9531	95.31%
CYP1A2 inhibition	-	0.7527	75.27%
CYP2C8 inhibition	-	0.6217	62.17%
CYP inhibitory promiscuity	-	0.9107	91.07%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7597	75.97%
Carcinogenicity (trinary)	Non-required	0.5900	59.00%
Eye corrosion	-	0.9872	98.72%
Eye irritation	+	0.9667	96.67%
Skin irritation	-	0.5359	53.59%
Skin corrosion	-	0.9372	93.72%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8675	86.75%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.5447	54.47%
skin sensitisation	-	0.6389	63.89%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6332	63.32%
Acute Oral Toxicity (c)	III	0.7767	77.67%
Estrogen receptor binding	+	0.8249	82.49%
Androgen receptor binding	+	0.6718	67.18%
Thyroid receptor binding	-	0.5087	50.87%
Glucocorticoid receptor binding	+	0.5799	57.99%
Aromatase binding	+	0.5679	56.79%
PPAR gamma	-	0.5233	52.33%
Honey bee toxicity	-	0.9293	92.93%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6250	62.50%
Fish aquatic toxicity	+	0.9926	99.26%

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	96.53%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.83%	91.49%
CHEMBL3194	P02766	Transthyretin	93.25%	90.71%
CHEMBL4208	P20618	Proteasome component C5	88.81%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.28%	99.17%
CHEMBL2535	P11166	Glucose transporter	81.19%	98.75%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.13%	80.78%

Plants that contains it

• Mangifera indica

Cross-Links

• PubChem: 25064624
• LOTUS: LTS0255530
• wikiData: Q105116538