3-methoxy-2-(12-oxotridecyl)-3H-quinolin-4-one

Details

• Internal ID: d7f027d3-ec8b-4591-be21-63268e180f62
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Hydroquinolines
• IUPAC Name: 3-methoxy-2-(12-oxotridecyl)-3H-quinolin-4-one
• SMILES (Canonical): CC(=O)CCCCCCCCCCCC1=NC2=CC=CC=C2C(=O)C1OC
• SMILES (Isomeric): CC(=O)CCCCCCCCCCCC1=NC2=CC=CC=C2C(=O)C1OC
• InChI: InChI=1S/C23H33NO3/c1-18(25)14-10-8-6-4-3-5-7-9-11-17-21-23(27-2)22(26)19-15-12-13-16-20(19)24-21/h12-13,15-16,23H,3-11,14,17H2,1-2H3
• InChI Key: JMJPYVPPUKUIOK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₃NO₃
• Molecular Weight: 371.50 g/mol
• Exact Mass: 371.24604391 g/mol
• Topological Polar Surface Area (TPSA): 55.70 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.85
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9867	98.67%
Caco-2	+	0.5860	58.60%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7850	78.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9023	90.23%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.8752	87.52%
P-glycoprotein inhibitior	+	0.5939	59.39%
P-glycoprotein substrate	-	0.6041	60.41%
CYP3A4 substrate	+	0.6112	61.12%
CYP2C9 substrate	-	0.7913	79.13%
CYP2D6 substrate	-	0.7747	77.47%
CYP3A4 inhibition	+	0.6841	68.41%
CYP2C9 inhibition	-	0.7824	78.24%
CYP2C19 inhibition	-	0.6000	60.00%
CYP2D6 inhibition	-	0.7168	71.68%
CYP1A2 inhibition	+	0.6551	65.51%
CYP2C8 inhibition	-	0.5973	59.73%
CYP inhibitory promiscuity	-	0.5114	51.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6623	66.23%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9077	90.77%
Skin irritation	-	0.7683	76.83%
Skin corrosion	-	0.9295	92.95%
Ames mutagenesis	-	0.5337	53.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8856	88.56%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5356	53.56%
skin sensitisation	-	0.8522	85.22%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.7449	74.49%
Acute Oral Toxicity (c)	III	0.7547	75.47%
Estrogen receptor binding	+	0.6291	62.91%
Androgen receptor binding	-	0.5832	58.32%
Thyroid receptor binding	+	0.6023	60.23%
Glucocorticoid receptor binding	+	0.5824	58.24%
Aromatase binding	-	0.6243	62.43%
PPAR gamma	-	0.5976	59.76%
Honey bee toxicity	-	0.9199	91.99%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8116	81.16%

Targets

Proven Targets:

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	97.48%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.25%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.03%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.96%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.96%	99.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.93%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.19%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.66%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.40%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	82.36%	94.73%

Plants that contains it

• Sohnreyia excelsa

Cross-Links

• PubChem: 86066327
• LOTUS: LTS0149938
• wikiData: Q105131469