Quinic acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	3d423c8b-e9f0-4976-a99d-c8e5005eea6d
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives
IUPAC Name	(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
SMILES (Canonical)	C1C(C(C(CC1(C(=O)O)O)O)O)O
SMILES (Isomeric)	C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O
InChI	InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1
InChI Key	AAWZDTNXLSGCEK-LNVDRNJUSA-N
Popularity	1,581 references in papers

Physical and Chemical Properties

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Molecular Formula	C₇H₁₂O₆
Molecular Weight	192.17 g/mol
Exact Mass	192.06338810 g/mol
Topological Polar Surface Area (TPSA)	118.00 Å²
XlogP	-2.40
Atomic LogP (AlogP)	-2.32
H-Bond Acceptor	5
H-Bond Donor	5
Rotatable Bonds	1

Synonyms

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RefChem:871925

CHEBI:26490

7729-33-1

quinate

quinic acid

D-(-)-Quinic acid

77-95-2

(-)-quinic acid

Chinic acid

Kinic acid

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6293	62.93%
Caco-2	-	0.9566	95.66%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8107	81.07%
OATP2B1 inhibitior	-	0.8476	84.76%
OATP1B1 inhibitior	+	0.9838	98.38%
OATP1B3 inhibitior	+	0.9544	95.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9730	97.30%
P-glycoprotein inhibitior	-	0.9886	98.86%
P-glycoprotein substrate	-	0.9685	96.85%
CYP3A4 substrate	-	0.6473	64.73%
CYP2C9 substrate	+	0.5995	59.95%
CYP2D6 substrate	-	0.8495	84.95%
CYP3A4 inhibition	-	0.9509	95.09%
CYP2C9 inhibition	-	0.9665	96.65%
CYP2C19 inhibition	-	0.9593	95.93%
CYP2D6 inhibition	-	0.9623	96.23%
CYP1A2 inhibition	-	0.9757	97.57%
CYP2C8 inhibition	-	0.9933	99.33%
CYP inhibitory promiscuity	-	0.9958	99.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6890	68.90%
Eye corrosion	-	0.9783	97.83%
Eye irritation	-	0.5567	55.67%
Skin irritation	+	0.5273	52.73%
Skin corrosion	-	0.8540	85.40%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7736	77.36%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5073	50.73%
skin sensitisation	-	0.7081	70.81%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.4762	47.62%
Acute Oral Toxicity (c)	III	0.7314	73.14%
Estrogen receptor binding	-	0.8123	81.23%
Androgen receptor binding	-	0.8173	81.73%
Thyroid receptor binding	-	0.7532	75.32%
Glucocorticoid receptor binding	-	0.7287	72.87%
Aromatase binding	-	0.8576	85.76%
PPAR gamma	-	0.8523	85.23%
Honey bee toxicity	-	0.9163	91.63%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.4696	46.96%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	91.38%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.89%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	83.36%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.41%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	82.38%	90.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.