Hymoquinolone

Details

• Internal ID: d98d429f-6f7d-4bdf-9afc-e1813f2b9789
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroxyquinolones
• IUPAC Name: 7-hydroxy-8-methoxy-1H-quinolin-4-one
• SMILES (Canonical): COC1=C(C=CC2=C1NC=CC2=O)O
• SMILES (Isomeric): COC1=C(C=CC2=C1NC=CC2=O)O
• InChI: InChI=1S/C10H9NO3/c1-14-10-8(13)3-2-6-7(12)4-5-11-9(6)10/h2-5,13H,1H3,(H,11,12)
• InChI Key: YPZORVWQFGHPCU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₉NO₃
• Molecular Weight: 191.18 g/mol
• Exact Mass: 191.058243149 g/mol
• Topological Polar Surface Area (TPSA): 58.60 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.24
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 98267-21-1
• 7-Hydroxy-8-methoxy-4(1H)-quinolone
• DTXSID00243536
• 4,7-dihydroxy-8-methoxyquinoline
• 4(1H)-Quinolinone, 7-hydroxy-8-methoxy-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	-	0.5779	57.79%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6406	64.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9629	96.29%
OATP1B3 inhibitior	+	0.9611	96.11%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9351	93.51%
P-glycoprotein inhibitior	-	0.9707	97.07%
P-glycoprotein substrate	-	0.9309	93.09%
CYP3A4 substrate	-	0.5652	56.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8116	81.16%
CYP3A4 inhibition	-	0.5991	59.91%
CYP2C9 inhibition	-	0.5746	57.46%
CYP2C19 inhibition	+	0.6657	66.57%
CYP2D6 inhibition	-	0.8295	82.95%
CYP1A2 inhibition	+	0.6054	60.54%
CYP2C8 inhibition	-	0.8499	84.99%
CYP inhibitory promiscuity	+	0.6628	66.28%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9910	99.10%
Carcinogenicity (trinary)	Non-required	0.6505	65.05%
Eye corrosion	-	0.9938	99.38%
Eye irritation	+	0.9826	98.26%
Skin irritation	-	0.8118	81.18%
Skin corrosion	-	0.9579	95.79%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6526	65.26%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.9217	92.17%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.4574	45.74%
Acute Oral Toxicity (c)	III	0.7320	73.20%
Estrogen receptor binding	-	0.5168	51.68%
Androgen receptor binding	-	0.5598	55.98%
Thyroid receptor binding	-	0.5757	57.57%
Glucocorticoid receptor binding	+	0.5685	56.85%
Aromatase binding	-	0.6563	65.63%
PPAR gamma	-	0.7424	74.24%
Honey bee toxicity	-	0.9291	92.91%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5753	57.53%
Fish aquatic toxicity	-	0.7565	75.65%

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	98.19%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.12%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.51%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.66%	93.99%
CHEMBL1937	Q92769	Histone deacetylase 2	90.08%	94.75%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.41%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.67%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.84%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.84%	99.15%
CHEMBL2535	P11166	Glucose transporter	84.04%	98.75%
CHEMBL4208	P20618	Proteasome component C5	83.04%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.82%	96.09%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.07%	80.78%

Plants that contains it

• Kielmeyera pumila
• Mammea africana
• Mesua ferrea

Cross-Links

• PubChem: 5487041
• LOTUS: LTS0010913
• wikiData: Q104919554