CID 9861545

Details

• Internal ID: 585788b3-5924-4193-afdf-889e2d0ab460
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones
• IUPAC Name: 2-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-1-methylquinolin-4-one
• InChI: InChI=1S/C20H25NO2/c1-15(2)8-7-12-20(3,23)13-11-16-14-19(22)17-9-5-6-10-18(17)21(16)4/h5-6,8-11,13-14,23H,7,12H2,1-4H3/b13-11+
• InChI Key: VUAZVPWKLXTCMY-ACCUITESSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₅NO₂
• Molecular Weight: 311.40 g/mol
• Exact Mass: 311.188529040 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.05
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• CJ-13,568

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.6673	66.73%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5920	59.20%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9124	91.24%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9696	96.96%
P-glycoprotein inhibitior	-	0.6559	65.59%
P-glycoprotein substrate	-	0.7524	75.24%
CYP3A4 substrate	+	0.5744	57.44%
CYP2C9 substrate	+	0.6062	60.62%
CYP2D6 substrate	-	0.8479	84.79%
CYP3A4 inhibition	-	0.5967	59.67%
CYP2C9 inhibition	-	0.6726	67.26%
CYP2C19 inhibition	-	0.6115	61.15%
CYP2D6 inhibition	+	0.5000	50.00%
CYP1A2 inhibition	+	0.6831	68.31%
CYP2C8 inhibition	-	0.8233	82.33%
CYP inhibitory promiscuity	+	0.5930	59.30%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5558	55.58%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8216	82.16%
Skin irritation	-	0.7716	77.16%
Skin corrosion	-	0.9124	91.24%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3665	36.65%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.5164	51.64%
skin sensitisation	-	0.7921	79.21%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7061	70.61%
Acute Oral Toxicity (c)	III	0.6782	67.82%
Estrogen receptor binding	+	0.9392	93.92%
Androgen receptor binding	+	0.6674	66.74%
Thyroid receptor binding	+	0.8423	84.23%
Glucocorticoid receptor binding	+	0.7381	73.81%
Aromatase binding	+	0.8156	81.56%
PPAR gamma	+	0.8964	89.64%
Honey bee toxicity	-	0.9009	90.09%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8249	82.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.39%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.74%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	95.95%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.66%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.93%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.75%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.51%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	90.45%	93.65%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	89.71%	95.52%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.79%	85.14%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.72%	85.94%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.01%	80.78%
CHEMBL255	P29275	Adenosine A2b receptor	80.70%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9861545
• LOTUS: LTS0163123
• wikiData: Q75058532