[(Z)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbonylbut-2-enyl] (Z)-2-[[(Z)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate

Details

• Internal ID: f857568a-e82a-4611-9d74-a9e8bb0b036b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(Z)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbonylbut-2-enyl] (Z)-2-[[(Z)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC(=CC)C(=O)OCC(=CC)C(=O)OCC=CC1=CC=C(C=C1)OC
• SMILES (Isomeric): C/C=C(/C)\C(=O)OC/C(=C/C)/C(=O)OC/C(=C/C)/C(=O)OC/C=C/C1=CC=C(C=C1)OC
• InChI: InChI=1S/C25H30O7/c1-6-18(4)23(26)31-16-21(8-3)25(28)32-17-20(7-2)24(27)30-15-9-10-19-11-13-22(29-5)14-12-19/h6-14H,15-17H2,1-5H3/b10-9+,18-6-,20-7-,21-8-
• InChI Key: OUUQHEOWYIVKPW-SVTCTGHFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₇
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.19915329 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.20
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.5455	54.55%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8558	85.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8959	89.59%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9832	98.32%
P-glycoprotein inhibitior	+	0.8997	89.97%
P-glycoprotein substrate	-	0.9030	90.30%
CYP3A4 substrate	+	0.5188	51.88%
CYP2C9 substrate	-	0.6211	62.11%
CYP2D6 substrate	-	0.8581	85.81%
CYP3A4 inhibition	-	0.8273	82.73%
CYP2C9 inhibition	-	0.7942	79.42%
CYP2C19 inhibition	+	0.5125	51.25%
CYP2D6 inhibition	-	0.9011	90.11%
CYP1A2 inhibition	+	0.5546	55.46%
CYP2C8 inhibition	-	0.7395	73.95%
CYP inhibitory promiscuity	-	0.6552	65.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6612	66.12%
Carcinogenicity (trinary)	Non-required	0.6868	68.68%
Eye corrosion	-	0.9724	97.24%
Eye irritation	-	0.9132	91.32%
Skin irritation	-	0.7940	79.40%
Skin corrosion	-	0.9875	98.75%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8867	88.67%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6943	69.43%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.6297	62.97%
Acute Oral Toxicity (c)	III	0.6249	62.49%
Estrogen receptor binding	+	0.7441	74.41%
Androgen receptor binding	+	0.6710	67.10%
Thyroid receptor binding	+	0.6741	67.41%
Glucocorticoid receptor binding	+	0.7994	79.94%
Aromatase binding	-	0.5289	52.89%
PPAR gamma	+	0.5519	55.19%
Honey bee toxicity	-	0.9051	90.51%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9915	99.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.63%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.95%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.78%	91.11%
CHEMBL4208	P20618	Proteasome component C5	92.09%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.86%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.48%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.89%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.29%	94.73%
CHEMBL4070	P19784	Casein kinase II alpha (prime)	81.59%	91.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.44%	94.45%

Plants that contains it

• Morina chinensis

Cross-Links

• PubChem: 10694491
• LOTUS: LTS0168450
• wikiData: Q105200447