(3,5-Dihydroxyphenyl) 3,4-dihydroxybenzoate

Details

• Internal ID: 1fd6152d-6a6d-470f-8a81-e129348e639d
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: (3,5-dihydroxyphenyl) 3,4-dihydroxybenzoate
• SMILES (Canonical): C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2)O)O)O)O
• InChI: InChI=1S/C13H10O6/c14-8-4-9(15)6-10(5-8)19-13(18)7-1-2-11(16)12(17)3-7/h1-6,14-17H
• InChI Key: RGJKTYICSZRYQP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₆
• Molecular Weight: 262.21 g/mol
• Exact Mass: 262.04773803 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9066	90.66%
Caco-2	-	0.6520	65.20%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7561	75.61%
OATP2B1 inhibitior	-	0.6914	69.14%
OATP1B1 inhibitior	+	0.9649	96.49%
OATP1B3 inhibitior	+	0.8842	88.42%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8920	89.20%
P-glycoprotein inhibitior	-	0.9382	93.82%
P-glycoprotein substrate	-	0.9796	97.96%
CYP3A4 substrate	-	0.6220	62.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.8189	81.89%
CYP2C9 inhibition	-	0.8134	81.34%
CYP2C19 inhibition	-	0.9302	93.02%
CYP2D6 inhibition	-	0.9637	96.37%
CYP1A2 inhibition	-	0.6249	62.49%
CYP2C8 inhibition	+	0.5355	53.55%
CYP inhibitory promiscuity	-	0.7055	70.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8123	81.23%
Carcinogenicity (trinary)	Non-required	0.6684	66.84%
Eye corrosion	-	0.9884	98.84%
Eye irritation	+	0.9943	99.43%
Skin irritation	+	0.5543	55.43%
Skin corrosion	-	0.9430	94.30%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8798	87.98%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5178	51.78%
skin sensitisation	+	0.6565	65.65%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5910	59.10%
Acute Oral Toxicity (c)	III	0.8289	82.89%
Estrogen receptor binding	+	0.8384	83.84%
Androgen receptor binding	+	0.6032	60.32%
Thyroid receptor binding	+	0.5718	57.18%
Glucocorticoid receptor binding	+	0.8605	86.05%
Aromatase binding	+	0.9485	94.85%
PPAR gamma	+	0.7759	77.59%
Honey bee toxicity	-	0.7589	75.89%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9858	98.58%

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	96.98%	91.11%
CHEMBL3194	P02766	Transthyretin	95.19%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	92.24%	91.49%
CHEMBL4208	P20618	Proteasome component C5	92.05%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.96%	99.17%
CHEMBL2535	P11166	Glucose transporter	85.17%	98.75%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.97%	85.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.31%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.60%	94.42%

Plants that contains it

• Allium cepa

Cross-Links

• PubChem: 85791428
• LOTUS: LTS0145270
• wikiData: Q105235899