N-[3-formamido-1-(4-hydroxyphenyl)-4-(4-methoxyphenyl)buta-1,3-dien-2-yl]formamide

Details

• Internal ID: 1123b7b8-6dab-4475-9539-cf5ee7041010
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: N-[3-formamido-1-(4-hydroxyphenyl)-4-(4-methoxyphenyl)buta-1,3-dien-2-yl]formamide
• SMILES (Canonical): COC1=CC=C(C=C1)C=C(C(=CC2=CC=C(C=C2)O)NC=O)NC=O
• SMILES (Isomeric): COC1=CC=C(C=C1)C=C(C(=CC2=CC=C(C=C2)O)NC=O)NC=O
• InChI: InChI=1S/C19H18N2O4/c1-25-17-8-4-15(5-9-17)11-19(21-13-23)18(20-12-22)10-14-2-6-16(24)7-3-14/h2-13,24H,1H3,(H,20,22)(H,21,23)
• InChI Key: TYQOIZVNOQGSQC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈N₂O₄
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.12665706 g/mol
• Topological Polar Surface Area (TPSA): 87.70 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.27
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9785	97.85%
Caco-2	-	0.5149	51.49%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8158	81.58%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.8203	82.03%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8467	84.67%
P-glycoprotein inhibitior	-	0.6927	69.27%
P-glycoprotein substrate	-	0.9069	90.69%
CYP3A4 substrate	-	0.5184	51.84%
CYP2C9 substrate	-	0.5790	57.90%
CYP2D6 substrate	-	0.7745	77.45%
CYP3A4 inhibition	+	0.7311	73.11%
CYP2C9 inhibition	-	0.5488	54.88%
CYP2C19 inhibition	-	0.8575	85.75%
CYP2D6 inhibition	-	0.9052	90.52%
CYP1A2 inhibition	-	0.7132	71.32%
CYP2C8 inhibition	-	0.5977	59.77%
CYP inhibitory promiscuity	-	0.6477	64.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6016	60.16%
Carcinogenicity (trinary)	Non-required	0.4402	44.02%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.6876	68.76%
Skin irritation	-	0.8384	83.84%
Skin corrosion	-	0.9708	97.08%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3632	36.32%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.8394	83.94%
skin sensitisation	-	0.9338	93.38%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6654	66.54%
Acute Oral Toxicity (c)	III	0.6446	64.46%
Estrogen receptor binding	+	0.7714	77.14%
Androgen receptor binding	+	0.9017	90.17%
Thyroid receptor binding	-	0.5786	57.86%
Glucocorticoid receptor binding	+	0.8070	80.70%
Aromatase binding	+	0.6246	62.46%
PPAR gamma	+	0.8682	86.82%
Honey bee toxicity	-	0.9353	93.53%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9596	95.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.31%	95.56%
CHEMBL4208	P20618	Proteasome component C5	94.92%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.29%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.68%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.86%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.64%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.53%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	81.95%	94.73%
CHEMBL2535	P11166	Glucose transporter	80.60%	98.75%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	80.45%	94.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76032018
• LOTUS: LTS0231503
• wikiData: Q105267685