Hexahydroxydiphenic acid

Details

• Internal ID: 57434ec1-c1e5-49a2-ad18-a5d658d2c48c
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 2-(6-carboxy-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoic acid
• SMILES (Canonical): C1=C(C(=C(C(=C1O)O)O)C2=C(C(=C(C=C2C(=O)O)O)O)O)C(=O)O
• SMILES (Isomeric): C1=C(C(=C(C(=C1O)O)O)C2=C(C(=C(C=C2C(=O)O)O)O)O)C(=O)O
• InChI: InChI=1S/C14H10O10/c15-5-1-3(13(21)22)7(11(19)9(5)17)8-4(14(23)24)2-6(16)10(18)12(8)20/h1-2,15-20H,(H,21,22)(H,23,24)
• InChI Key: MFTSECOLKFLUSD-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₁₀
• Molecular Weight: 338.22 g/mol
• Exact Mass: 338.02739651 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.98
• H-Bond Acceptor: 8
• H-Bond Donor: 8
• Rotatable Bonds: 3

Synonyms

• SCHEMBL674849
• CHEMBL5179584
• DTXSID901029565
• 4,4',5,5',6,6'-hexahydroxydiphenic acid
• Q5748807

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8787	87.87%
Caco-2	-	0.8958	89.58%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7758	77.58%
OATP2B1 inhibitior	-	0.6733	67.33%
OATP1B1 inhibitior	+	0.9099	90.99%
OATP1B3 inhibitior	+	0.8738	87.38%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9202	92.02%
P-glycoprotein inhibitior	-	0.9614	96.14%
P-glycoprotein substrate	-	0.9920	99.20%
CYP3A4 substrate	-	0.8300	83.00%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.8735	87.35%
CYP3A4 inhibition	-	0.8694	86.94%
CYP2C9 inhibition	-	0.6877	68.77%
CYP2C19 inhibition	-	0.9735	97.35%
CYP2D6 inhibition	-	0.9521	95.21%
CYP1A2 inhibition	-	0.8771	87.71%
CYP2C8 inhibition	-	0.8354	83.54%
CYP inhibitory promiscuity	-	0.8780	87.80%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7797	77.97%
Carcinogenicity (trinary)	Non-required	0.7031	70.31%
Eye corrosion	-	0.9961	99.61%
Eye irritation	+	0.9593	95.93%
Skin irritation	+	0.5407	54.07%
Skin corrosion	-	0.8791	87.91%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8092	80.92%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.5482	54.82%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6306	63.06%
Acute Oral Toxicity (c)	III	0.6529	65.29%
Estrogen receptor binding	-	0.5597	55.97%
Androgen receptor binding	+	0.6397	63.97%
Thyroid receptor binding	-	0.7253	72.53%
Glucocorticoid receptor binding	+	0.6865	68.65%
Aromatase binding	-	0.7802	78.02%
PPAR gamma	+	0.6294	62.94%
Honey bee toxicity	-	0.9882	98.82%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.9913	99.13%

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	96.72%	91.11%
CHEMBL3194	P02766	Transthyretin	93.47%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.21%	94.42%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.70%	99.15%
CHEMBL1811	P34995	Prostanoid EP1 receptor	86.36%	95.71%
CHEMBL2581	P07339	Cathepsin D	83.16%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.97%	94.45%
CHEMBL5847	P52895	Aldo-keto reductase family 1 member C2	81.33%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.41%	95.56%

Plants that contains it

• Agrimonia eupatoria
• Combretum indicum
• Pistacia lentiscus

Cross-Links

• PubChem: 10315050
• NPASS: NPC105341
• LOTUS: LTS0096928
• wikiData: Q5748807