[4-[2,3-Diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate

Details

• Internal ID: 2f2fc8c5-59c2-4c9c-adc1-01544f3571b8
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: [4-[2,3-diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate
• SMILES (Canonical): COC1=CC=C(C=C1)C=C(C(=CC2=CC=C(C=C2)OS(=O)(=O)O)NC=O)NC=O
• SMILES (Isomeric): COC1=CC=C(C=C1)C=C(C(=CC2=CC=C(C=C2)OS(=O)(=O)O)NC=O)NC=O
• InChI: InChI=1S/C19H18N2O7S/c1-27-16-6-2-14(3-7-16)10-18(20-12-22)19(21-13-23)11-15-4-8-17(9-5-15)28-29(24,25)26/h2-13H,1H3,(H,20,22)(H,21,23)(H,24,25,26)
• InChI Key: RENNWVCPMZUVQU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈N₂O₇S
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.08347209 g/mol
• Topological Polar Surface Area (TPSA): 139.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.75
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8704	87.04%
Caco-2	-	0.6330	63.30%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5814	58.14%
OATP2B1 inhibitior	-	0.7195	71.95%
OATP1B1 inhibitior	+	0.9006	90.06%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9570	95.70%
P-glycoprotein inhibitior	+	0.5717	57.17%
P-glycoprotein substrate	-	0.9003	90.03%
CYP3A4 substrate	-	0.5206	52.06%
CYP2C9 substrate	-	0.5842	58.42%
CYP2D6 substrate	-	0.8033	80.33%
CYP3A4 inhibition	-	0.7967	79.67%
CYP2C9 inhibition	-	0.5206	52.06%
CYP2C19 inhibition	-	0.5872	58.72%
CYP2D6 inhibition	-	0.8996	89.96%
CYP1A2 inhibition	-	0.7013	70.13%
CYP2C8 inhibition	-	0.8030	80.30%
CYP inhibitory promiscuity	-	0.7072	70.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7656	76.56%
Carcinogenicity (trinary)	Non-required	0.5874	58.74%
Eye corrosion	-	0.9267	92.67%
Eye irritation	-	0.7780	77.80%
Skin irritation	-	0.7800	78.00%
Skin corrosion	-	0.9045	90.45%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7364	73.64%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8688	86.88%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6364	63.64%
Acute Oral Toxicity (c)	III	0.5839	58.39%
Estrogen receptor binding	+	0.7053	70.53%
Androgen receptor binding	+	0.8887	88.87%
Thyroid receptor binding	-	0.5464	54.64%
Glucocorticoid receptor binding	+	0.7162	71.62%
Aromatase binding	-	0.5650	56.50%
PPAR gamma	+	0.7649	76.49%
Honey bee toxicity	-	0.9175	91.75%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9904	99.04%

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	97.82%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.06%	96.00%
CHEMBL4208	P20618	Proteasome component C5	89.68%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	87.35%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.80%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.67%	90.24%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	83.03%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.11%	94.45%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	81.05%	94.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76032017
• LOTUS: LTS0253076
• wikiData: Q104196522