Quinide

Details

• Internal ID: e1c7c5f2-47ae-49b1-8094-568915bf8142
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (1R,3S,4S,5S)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one
• SMILES (Canonical): C1C(C(C2CC1(C(=O)O2)O)O)O
• SMILES (Isomeric): C1[C@@H]([C@@H]([C@@H]2C[C@]1(C(=O)O2)O)O)O
• InChI: InChI=1S/C7H10O5/c8-3-1-7(11)2-4(5(3)9)12-6(7)10/h3-5,8-9,11H,1-2H2/t3-,4-,5-,7+/m0/s1
• InChI Key: QPJRIFFWEBJVFN-DRMQKGJZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₀O₅
• Molecular Weight: 174.15 g/mol
• Exact Mass: 174.05282342 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -1.84
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• SCHEMBL30305723
• QPJRIFFWEBJVFN-DRMQKGJZSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6173	61.73%
Caco-2	-	0.8797	87.97%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5686	56.86%
OATP2B1 inhibitior	-	0.8503	85.03%
OATP1B1 inhibitior	+	0.9784	97.84%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9644	96.44%
P-glycoprotein inhibitior	-	0.9841	98.41%
P-glycoprotein substrate	-	0.9709	97.09%
CYP3A4 substrate	-	0.5901	59.01%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8212	82.12%
CYP3A4 inhibition	-	0.8958	89.58%
CYP2C9 inhibition	-	0.9688	96.88%
CYP2C19 inhibition	-	0.9164	91.64%
CYP2D6 inhibition	-	0.9555	95.55%
CYP1A2 inhibition	-	0.9552	95.52%
CYP2C8 inhibition	-	0.9929	99.29%
CYP inhibitory promiscuity	-	0.9897	98.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6028	60.28%
Eye corrosion	-	0.9784	97.84%
Eye irritation	-	0.6213	62.13%
Skin irritation	-	0.6206	62.06%
Skin corrosion	-	0.8781	87.81%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7829	78.29%
Micronuclear	-	0.5441	54.41%
Hepatotoxicity	+	0.6212	62.12%
skin sensitisation	-	0.8466	84.66%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.7146	71.46%
Acute Oral Toxicity (c)	III	0.4322	43.22%
Estrogen receptor binding	-	0.7391	73.91%
Androgen receptor binding	-	0.7899	78.99%
Thyroid receptor binding	-	0.7580	75.80%
Glucocorticoid receptor binding	-	0.6674	66.74%
Aromatase binding	-	0.8560	85.60%
PPAR gamma	-	0.7825	78.25%
Honey bee toxicity	-	0.9217	92.17%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.5275	52.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.89%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.49%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.46%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.76%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.73%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.51%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.87%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.77%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.03%	100.00%

Plants that contains it

• Gardenia sootepensis

Cross-Links

• PubChem: 101711082
• LOTUS: LTS0245590
• wikiData: Q105225431