Methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate

Details

• Internal ID: 13dbd8f7-c610-4aa5-9baa-b646b29bc4ac
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Beta-keto acids and derivatives
• IUPAC Name: methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate
• SMILES (Canonical): COC(=O)CC(=O)C1C(C(C1C2=CC=CC=C2)C(=O)C=C(C(=O)OC)OC)C3=CC=CC=C3
• SMILES (Isomeric): COC(=O)CC(=O)C1C(C(C1C2=CC=CC=C2)C(=O)C=C(C(=O)OC)OC)C3=CC=CC=C3
• InChI: InChI=1S/C26H26O7/c1-31-20(26(30)33-3)14-18(27)24-22(16-10-6-4-7-11-16)25(19(28)15-21(29)32-2)23(24)17-12-8-5-9-13-17/h4-14,22-25H,15H2,1-3H3
• InChI Key: GZHZRBVCZQHZBZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₆O₇
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.16785316 g/mol
• Topological Polar Surface Area (TPSA): 96.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	-	0.5510	55.10%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8304	83.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8991	89.91%
OATP1B3 inhibitior	+	0.8974	89.74%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9177	91.77%
P-glycoprotein inhibitior	+	0.8697	86.97%
P-glycoprotein substrate	-	0.7449	74.49%
CYP3A4 substrate	-	0.5419	54.19%
CYP2C9 substrate	-	0.5676	56.76%
CYP2D6 substrate	-	0.8440	84.40%
CYP3A4 inhibition	-	0.7809	78.09%
CYP2C9 inhibition	-	0.8403	84.03%
CYP2C19 inhibition	-	0.6569	65.69%
CYP2D6 inhibition	-	0.9061	90.61%
CYP1A2 inhibition	-	0.7082	70.82%
CYP2C8 inhibition	+	0.5594	55.94%
CYP inhibitory promiscuity	+	0.7338	73.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5802	58.02%
Carcinogenicity (trinary)	Non-required	0.6012	60.12%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.9494	94.94%
Skin irritation	-	0.8715	87.15%
Skin corrosion	-	0.9911	99.11%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8105	81.05%
Micronuclear	-	0.5682	56.82%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7295	72.95%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.7745	77.45%
Acute Oral Toxicity (c)	IV	0.5001	50.01%
Estrogen receptor binding	+	0.7442	74.42%
Androgen receptor binding	+	0.5822	58.22%
Thyroid receptor binding	-	0.5145	51.45%
Glucocorticoid receptor binding	+	0.7849	78.49%
Aromatase binding	-	0.6412	64.12%
PPAR gamma	+	0.6354	63.54%
Honey bee toxicity	-	0.8837	88.37%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9948	99.48%

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	97.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.17%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.14%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.96%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.42%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.12%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.48%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	81.35%	94.73%
CHEMBL5028	O14672	ADAM10	80.78%	97.50%
CHEMBL2581	P07339	Cathepsin D	80.41%	98.95%

Plants that contains it

• Miliusa balansae

Cross-Links

• PubChem: 162868121
• LOTUS: LTS0235320
• wikiData: Q105024395