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

Details

• Internal ID: 986963ed-a839-4381-a2c2-48ea70c187a1
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Hydroquinolines
• IUPAC Name: 2-(12-hydroxytridecyl)-3-methoxy-3H-quinolin-4-one
• SMILES (Canonical): CC(CCCCCCCCCCCC1=NC2=CC=CC=C2C(=O)C1OC)O
• SMILES (Isomeric): CC(CCCCCCCCCCCC1=NC2=CC=CC=C2C(=O)C1OC)O
• InChI: InChI=1S/C23H35NO3/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/h12-13,15-16,18,23,25H,3-11,14,17H2,1-2H3
• InChI Key: NDOUODXYWZCAHA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₅NO₃
• Molecular Weight: 373.50 g/mol
• Exact Mass: 373.26169398 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.64
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9854	98.54%
Caco-2	+	0.5135	51.35%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7536	75.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9159	91.59%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9470	94.70%
P-glycoprotein inhibitior	-	0.4865	48.65%
P-glycoprotein substrate	-	0.5638	56.38%
CYP3A4 substrate	+	0.6458	64.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7564	75.64%
CYP3A4 inhibition	+	0.6814	68.14%
CYP2C9 inhibition	-	0.8602	86.02%
CYP2C19 inhibition	-	0.6440	64.40%
CYP2D6 inhibition	-	0.7586	75.86%
CYP1A2 inhibition	+	0.5784	57.84%
CYP2C8 inhibition	-	0.7780	77.80%
CYP inhibitory promiscuity	-	0.7712	77.12%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6965	69.65%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9445	94.45%
Skin irritation	-	0.7256	72.56%
Skin corrosion	-	0.9235	92.35%
Ames mutagenesis	-	0.6637	66.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8860	88.60%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5520	55.20%
skin sensitisation	-	0.8355	83.55%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.7202	72.02%
Acute Oral Toxicity (c)	III	0.6708	67.08%
Estrogen receptor binding	+	0.6543	65.43%
Androgen receptor binding	+	0.5287	52.87%
Thyroid receptor binding	+	0.5939	59.39%
Glucocorticoid receptor binding	+	0.6254	62.54%
Aromatase binding	-	0.6349	63.49%
PPAR gamma	+	0.5632	56.32%
Honey bee toxicity	-	0.8786	87.86%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5137	51.37%
Fish aquatic toxicity	+	0.6693	66.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.52%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.98%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.78%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.96%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.83%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.40%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.46%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.38%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.78%	91.11%
CHEMBL1907	P15144	Aminopeptidase N	83.55%	93.31%
CHEMBL2535	P11166	Glucose transporter	83.38%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.50%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.54%	99.23%

Plants that contains it

• Sohnreyia excelsa

Cross-Links

• PubChem: 86066494
• LOTUS: LTS0234459
• wikiData: Q105177657