Venezueline G

Details

• Internal ID: c6a38620-8a26-406a-bcac-168c7057d5ff
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Anilides > Acetanilides
• IUPAC Name: N-[2-hydroxy-5-(methoxymethyl)phenyl]acetamide
• SMILES (Canonical): CC(=O)NC1=C(C=CC(=C1)COC)O
• SMILES (Isomeric): CC(=O)NC1=C(C=CC(=C1)COC)O
• InChI: InChI=1S/C10H13NO3/c1-7(12)11-9-5-8(6-14-2)3-4-10(9)13/h3-5,13H,6H2,1-2H3,(H,11,12)
• InChI Key: KYIFKTLQOTZUGR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃NO₃
• Molecular Weight: 195.21 g/mol
• Exact Mass: 195.08954328 g/mol
• Topological Polar Surface Area (TPSA): 58.60 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.50
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• Vnezueline G
• CHEMBL2311996

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9032	90.32%
Caco-2	+	0.6508	65.08%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8961	89.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9490	94.90%
OATP1B3 inhibitior	+	0.9519	95.19%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9345	93.45%
P-glycoprotein inhibitior	-	0.9823	98.23%
P-glycoprotein substrate	-	0.8403	84.03%
CYP3A4 substrate	-	0.5658	56.58%
CYP2C9 substrate	+	0.5581	55.81%
CYP2D6 substrate	-	0.8116	81.16%
CYP3A4 inhibition	-	0.9274	92.74%
CYP2C9 inhibition	-	0.8854	88.54%
CYP2C19 inhibition	-	0.8245	82.45%
CYP2D6 inhibition	-	0.8642	86.42%
CYP1A2 inhibition	+	0.6095	60.95%
CYP2C8 inhibition	-	0.7497	74.97%
CYP inhibitory promiscuity	-	0.8675	86.75%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7543	75.43%
Carcinogenicity (trinary)	Non-required	0.7068	70.68%
Eye corrosion	-	0.9899	98.99%
Eye irritation	+	0.5329	53.29%
Skin irritation	-	0.8408	84.08%
Skin corrosion	-	0.9673	96.73%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6708	67.08%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8707	87.07%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6752	67.52%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.6057	60.57%
Acute Oral Toxicity (c)	III	0.7130	71.30%
Estrogen receptor binding	-	0.5133	51.33%
Androgen receptor binding	+	0.6990	69.90%
Thyroid receptor binding	-	0.7152	71.52%
Glucocorticoid receptor binding	-	0.5506	55.06%
Aromatase binding	-	0.5365	53.65%
PPAR gamma	-	0.6566	65.66%
Honey bee toxicity	-	0.9312	93.12%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.7996	79.96%

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	96.65%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.24%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.71%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.28%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.80%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.03%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.17%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.05%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.15%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.97%	96.95%
CHEMBL4208	P20618	Proteasome component C5	84.89%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.75%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.54%	97.21%
CHEMBL1255126	O15151	Protein Mdm4	83.58%	90.20%
CHEMBL2535	P11166	Glucose transporter	81.97%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.69%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.30%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.50%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71517377
• LOTUS: LTS0014449
• wikiData: Q75053148