(-)-Quinate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	5d14b282-2765-4252-9566-d10d25e1147a
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-carboxylate
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)/p-1/t3-,4-,5?,7?/m1/s1
InChI Key	AAWZDTNXLSGCEK-LNVDRNJUSA-M
Popularity	1,104 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₇H₁₁O₆-
Molecular Weight	191.16 g/mol
Exact Mass	191.05556307 g/mol
Topological Polar Surface Area (TPSA)	121.00 Å²
XlogP	-1.70
Atomic LogP (AlogP)	-3.66
H-Bond Acceptor	6
H-Bond Donor	4
Rotatable Bonds	1

Synonyms

Top

L-Quinate

quinate

(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylate

1L-1(OH),3,4/5-Tetrahydroxycyclohexanecarboxylate

(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

CHEBI:29751

Q27104088

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6249	62.49%
Caco-2	-	0.9566	95.66%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7456	74.56%
OATP2B1 inhibitior	-	0.8476	84.76%
OATP1B1 inhibitior	+	0.9808	98.08%
OATP1B3 inhibitior	+	0.9518	95.18%
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	-	0.9624	96.24%
CYP3A4 substrate	-	0.6163	61.63%
CYP2C9 substrate	-	0.6090	60.90%
CYP2D6 substrate	-	0.8411	84.11%
CYP3A4 inhibition	-	0.9543	95.43%
CYP2C9 inhibition	-	0.9569	95.69%
CYP2C19 inhibition	-	0.9459	94.59%
CYP2D6 inhibition	-	0.9528	95.28%
CYP1A2 inhibition	-	0.9646	96.46%
CYP2C8 inhibition	-	0.9926	99.26%
CYP inhibitory promiscuity	-	0.9962	99.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6841	68.41%
Eye corrosion	-	0.9778	97.78%
Eye irritation	-	0.5567	55.67%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8612	86.12%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7736	77.36%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.5179	51.79%
skin sensitisation	-	0.7587	75.87%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.5697	56.97%
Acute Oral Toxicity (c)	III	0.7243	72.43%
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	-	0.8392	83.92%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.4662	46.62%

Targets

Top

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	92.84%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.70%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.66%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	81.91%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	81.08%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.63%	91.24%

Plants that contains it

Top

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.