5-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-1,2,3-trimethoxybenzene

Details

• Internal ID: 43d3bfc8-7d62-449a-b275-915d4040be8b
• IUPAC Name: 5-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-1,2,3-trimethoxybenzene
• InChI: InChI=1S/C22H20N2O4/c1-23-18(11-15-7-9-17(25-3)10-8-15)19(24-2)12-16-13-20(26-4)22(28-6)21(14-16)27-5/h7-14H,3-6H3/b18-11-,19-12-
• InChI Key: ACRCUUGAKCKRHP-ZAORYEFMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₀N₂O₄
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.14230712 g/mol
• Topological Polar Surface Area (TPSA): 45.60 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.94
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• CHEBI:215293
• 5-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-1,2,3-trimethoxybenzene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9737	97.37%
Caco-2	+	0.5736	57.36%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5440	54.40%
OATP2B1 inhibitior	-	0.7195	71.95%
OATP1B1 inhibitior	+	0.9492	94.92%
OATP1B3 inhibitior	+	0.9622	96.22%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9523	95.23%
P-glycoprotein inhibitior	+	0.7830	78.30%
P-glycoprotein substrate	-	0.9302	93.02%
CYP3A4 substrate	-	0.5355	53.55%
CYP2C9 substrate	-	0.8200	82.00%
CYP2D6 substrate	-	0.7866	78.66%
CYP3A4 inhibition	+	0.8791	87.91%
CYP2C9 inhibition	-	0.8499	84.99%
CYP2C19 inhibition	-	0.6215	62.15%
CYP2D6 inhibition	-	0.8917	89.17%
CYP1A2 inhibition	+	0.7235	72.35%
CYP2C8 inhibition	+	0.6064	60.64%
CYP inhibitory promiscuity	+	0.8814	88.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7421	74.21%
Carcinogenicity (trinary)	Non-required	0.4318	43.18%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.6254	62.54%
Skin irritation	-	0.8462	84.62%
Skin corrosion	-	0.9660	96.60%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8670	86.70%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8727	87.27%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6532	65.32%
Acute Oral Toxicity (c)	III	0.4500	45.00%
Estrogen receptor binding	+	0.9142	91.42%
Androgen receptor binding	+	0.6818	68.18%
Thyroid receptor binding	+	0.8591	85.91%
Glucocorticoid receptor binding	+	0.8111	81.11%
Aromatase binding	+	0.6448	64.48%
PPAR gamma	+	0.7704	77.04%
Honey bee toxicity	-	0.9223	92.23%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9653	96.53%

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	92.92%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.03%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.67%	86.33%
CHEMBL4208	P20618	Proteasome component C5	89.77%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.02%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	87.93%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.62%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.36%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.17%	96.09%
CHEMBL2535	P11166	Glucose transporter	84.94%	98.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.14%	90.24%
CHEMBL1907	P15144	Aminopeptidase N	80.99%	93.31%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.29%	92.68%
CHEMBL4302	P08183	P-glycoprotein 1	80.01%	92.98%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21778322
• LOTUS: LTS0064351
• wikiData: Q104909244