(5Z)-Bripiodionen

Details

• Internal ID: f80512a0-9e1c-4d74-a64c-20277e3d01a0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
• IUPAC Name: 2-[(4Z)-4-(3-methyl-2-propan-2-yl-2,3-dihydropyran-6-ylidene)-3,5-dioxopyrrolidin-2-yl]acetamide
• SMILES (Canonical): CC1C=CC(=C2C(=O)C(NC2=O)CC(=O)N)OC1C(C)C
• SMILES (Isomeric): CC1C=C/C(=C/2\C(=O)C(NC2=O)CC(=O)N)/OC1C(C)C
• InChI: InChI=1S/C15H20N2O4/c1-7(2)14-8(3)4-5-10(21-14)12-13(19)9(6-11(16)18)17-15(12)20/h4-5,7-9,14H,6H2,1-3H3,(H2,16,18)(H,17,20)/b12-10-
• InChI Key: LKVLXIJSYMEIPY-BENRWUELSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀N₂O₄
• Molecular Weight: 292.33 g/mol
• Exact Mass: 292.14230712 g/mol
• Topological Polar Surface Area (TPSA): 98.50 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.43
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 190265-70-4
• (5Z)-Bripiodionen

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9689	96.89%
Caco-2	-	0.5790	57.90%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6740	67.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8916	89.16%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6105	61.05%
P-glycoprotein inhibitior	-	0.7972	79.72%
P-glycoprotein substrate	-	0.5183	51.83%
CYP3A4 substrate	-	0.5254	52.54%
CYP2C9 substrate	-	0.8028	80.28%
CYP2D6 substrate	-	0.8918	89.18%
CYP3A4 inhibition	-	0.7718	77.18%
CYP2C9 inhibition	-	0.7670	76.70%
CYP2C19 inhibition	-	0.7042	70.42%
CYP2D6 inhibition	-	0.9432	94.32%
CYP1A2 inhibition	-	0.8748	87.48%
CYP2C8 inhibition	-	0.9220	92.20%
CYP inhibitory promiscuity	-	0.7731	77.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8425	84.25%
Carcinogenicity (trinary)	Non-required	0.5245	52.45%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9791	97.91%
Skin irritation	-	0.7984	79.84%
Skin corrosion	-	0.9272	92.72%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7730	77.30%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.7252	72.52%
skin sensitisation	-	0.8534	85.34%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7379	73.79%
Acute Oral Toxicity (c)	III	0.5663	56.63%
Estrogen receptor binding	-	0.5997	59.97%
Androgen receptor binding	+	0.5497	54.97%
Thyroid receptor binding	-	0.7612	76.12%
Glucocorticoid receptor binding	-	0.6274	62.74%
Aromatase binding	-	0.6686	66.86%
PPAR gamma	+	0.5650	56.50%
Honey bee toxicity	-	0.9081	90.81%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6850	68.50%
Fish aquatic toxicity	-	0.8408	84.08%

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	95.58%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.12%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.64%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.42%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.93%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.72%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.03%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	83.32%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.35%	96.47%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.57%	89.34%
CHEMBL4040	P28482	MAP kinase ERK2	80.75%	83.82%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.31%	83.10%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.26%	97.28%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101712571
• LOTUS: LTS0166631
• wikiData: Q77385982