Echinopsine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	03245dd0-6072-4b22-8df4-a6395534c5f6
Taxonomy	Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones
IUPAC Name	1-methylquinolin-4-one
SMILES (Canonical)	CN1C=CC(=O)C2=CC=CC=C21
SMILES (Isomeric)	CN1C=CC(=O)C2=CC=CC=C21
InChI	InChI=1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3
InChI Key	CSJAXRKDCCWCSJ-UHFFFAOYSA-N
Popularity	63 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₉NO
Molecular Weight	159.18 g/mol
Exact Mass	159.068413911 g/mol
Topological Polar Surface Area (TPSA)	20.30 Å²
XlogP	0.40
Atomic LogP (AlogP)	1.54
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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83-54-5

1-Methyl-4-quinolone

1-methylquinolin-4-one

N-Methyl-4-quinolone

1-Methyl-4(1H)-quinolone

1,4-Dihydro-1-methyl-4-oxoquinoline

4(1H)-QUINOLONE, 1-METHYL-

17MMY7OK1U

DTXSID30232110

RefChem:136233

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9893	98.93%
Caco-2	+	0.9865	98.65%
Blood Brain Barrier	+	0.8567	85.67%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7080	70.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9615	96.15%
OATP1B3 inhibitior	+	0.9668	96.68%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8728	87.28%
P-glycoprotein inhibitior	-	0.9699	96.99%
P-glycoprotein substrate	-	0.9708	97.08%
CYP3A4 substrate	-	0.5580	55.80%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8371	83.71%
CYP3A4 inhibition	-	0.8413	84.13%
CYP2C9 inhibition	-	0.9476	94.76%
CYP2C19 inhibition	-	0.9164	91.64%
CYP2D6 inhibition	-	0.9093	90.93%
CYP1A2 inhibition	+	0.8330	83.30%
CYP2C8 inhibition	-	0.9761	97.61%
CYP inhibitory promiscuity	-	0.6188	61.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9410	94.10%
Carcinogenicity (trinary)	Non-required	0.4553	45.53%
Eye corrosion	-	0.9826	98.26%
Eye irritation	+	0.9818	98.18%
Skin irritation	-	0.6439	64.39%
Skin corrosion	-	0.9464	94.64%
Ames mutagenesis	+	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7548	75.48%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.8698	86.98%
skin sensitisation	-	0.8600	86.00%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5677	56.77%
Acute Oral Toxicity (c)	III	0.6995	69.95%
Estrogen receptor binding	-	0.9274	92.74%
Androgen receptor binding	+	0.5935	59.35%
Thyroid receptor binding	-	0.7713	77.13%
Glucocorticoid receptor binding	-	0.8852	88.52%
Aromatase binding	-	0.8093	80.93%
PPAR gamma	-	0.8679	86.79%
Honey bee toxicity	-	0.9146	91.46%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.8400	84.00%
Fish aquatic toxicity	-	0.8035	80.35%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.87%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.63%	98.95%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	88.13%	100.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.09%	85.94%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.08%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.03%	86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.