Venezueline F

Details

• Internal ID: a4937b76-a340-48ca-9654-7581fad0591a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Anilides > Acetanilides
• IUPAC Name: N-[5-[(3-acetamido-4-hydroxyphenyl)methoxymethyl]-2-hydroxyphenyl]acetamide
• InChI: InChI=1S/C18H20N2O5/c1-11(21)19-15-7-13(3-5-17(15)23)9-25-10-14-4-6-18(24)16(8-14)20-12(2)22/h3-8,23-24H,9-10H2,1-2H3,(H,19,21)(H,20,22)
• InChI Key: BEXYSOYDGOGNRE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀N₂O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.13722174 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

• Vnezueline F
• CHEMBL2311995

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5736	57.36%
Caco-2	-	0.7520	75.20%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9126	91.26%
OATP2B1 inhibitior	-	0.7127	71.27%
OATP1B1 inhibitior	+	0.9459	94.59%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.5761	57.61%
P-glycoprotein inhibitior	-	0.5078	50.78%
P-glycoprotein substrate	-	0.8481	84.81%
CYP3A4 substrate	-	0.5877	58.77%
CYP2C9 substrate	+	0.5581	55.81%
CYP2D6 substrate	-	0.8116	81.16%
CYP3A4 inhibition	-	0.8756	87.56%
CYP2C9 inhibition	-	0.5959	59.59%
CYP2C19 inhibition	-	0.6507	65.07%
CYP2D6 inhibition	-	0.8668	86.68%
CYP1A2 inhibition	-	0.6859	68.59%
CYP2C8 inhibition	-	0.8759	87.59%
CYP inhibitory promiscuity	-	0.6509	65.09%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7373	73.73%
Carcinogenicity (trinary)	Non-required	0.6993	69.93%
Eye corrosion	-	0.9945	99.45%
Eye irritation	-	0.8526	85.26%
Skin irritation	-	0.8764	87.64%
Skin corrosion	-	0.9638	96.38%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3823	38.23%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.9397	93.97%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5086	50.86%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6129	61.29%
Acute Oral Toxicity (c)	III	0.7254	72.54%
Estrogen receptor binding	+	0.7559	75.59%
Androgen receptor binding	+	0.8448	84.48%
Thyroid receptor binding	+	0.5920	59.20%
Glucocorticoid receptor binding	+	0.6463	64.63%
Aromatase binding	-	0.5235	52.35%
PPAR gamma	+	0.6506	65.06%
Honey bee toxicity	-	0.9001	90.01%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6050	60.50%
Fish aquatic toxicity	+	0.9648	96.48%

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	96.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.86%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.37%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.63%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.91%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.77%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.33%	96.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.55%	99.15%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.09%	97.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.87%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.91%	91.19%
CHEMBL4208	P20618	Proteasome component C5	81.27%	90.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.93%	97.53%
CHEMBL2216739	Q92523	Carnitine O-palmitoyltransferase 1, muscle isoform	80.73%	88.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71517376
• LOTUS: LTS0102943
• wikiData: Q77280973