3-[(1E)-buta-1,3-dienyl]isochromen-1-one

Details

• Internal ID: 90da8a4c-1532-45c3-b051-9d5d6245df95
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 3-[(1E)-buta-1,3-dienyl]isochromen-1-one
• InChI: InChI=1S/C13H10O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h2-9H,1H2/b7-3+
• InChI Key: NCJLODXKOVAPFB-XVNBXDOJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₂
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.068079557 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• CHEMBL460603

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.8504	85.04%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.3688	36.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9293	92.93%
OATP1B3 inhibitior	+	0.9748	97.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7386	73.86%
P-glycoprotein inhibitior	-	0.8969	89.69%
P-glycoprotein substrate	-	0.9750	97.50%
CYP3A4 substrate	-	0.5528	55.28%
CYP2C9 substrate	-	0.8051	80.51%
CYP2D6 substrate	-	0.8586	85.86%
CYP3A4 inhibition	-	0.5404	54.04%
CYP2C9 inhibition	-	0.6644	66.44%
CYP2C19 inhibition	+	0.6982	69.82%
CYP2D6 inhibition	-	0.8833	88.33%
CYP1A2 inhibition	+	0.7871	78.71%
CYP2C8 inhibition	-	0.7435	74.35%
CYP inhibitory promiscuity	-	0.6491	64.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Warning	0.4457	44.57%
Eye corrosion	-	0.8726	87.26%
Eye irritation	+	0.9825	98.25%
Skin irritation	+	0.7323	73.23%
Skin corrosion	-	0.9778	97.78%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7669	76.69%
Micronuclear	+	0.6359	63.59%
Hepatotoxicity	+	0.7052	70.52%
skin sensitisation	+	0.6805	68.05%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.5730	57.30%
Acute Oral Toxicity (c)	II	0.7078	70.78%
Estrogen receptor binding	+	0.7636	76.36%
Androgen receptor binding	+	0.7500	75.00%
Thyroid receptor binding	+	0.6244	62.44%
Glucocorticoid receptor binding	+	0.6643	66.43%
Aromatase binding	+	0.8647	86.47%
PPAR gamma	+	0.7686	76.86%
Honey bee toxicity	-	0.6794	67.94%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9635	96.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.80%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.61%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.24%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.98%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.44%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.95%	99.23%
CHEMBL4530	P00488	Coagulation factor XIII	81.31%	96.00%
CHEMBL4531	P17931	Galectin-3	80.62%	96.90%

Plants that contains it

• Artemisia dracunculus

Cross-Links

• PubChem: 11275633
• NPASS: NPC114594