7-Methoxy-8-(3-oxobut-1-enyl)-3,4-dihydrochromen-2-one

Details

• Internal ID: 12b26901-8620-46a7-9867-ac0d5066d281
• Taxonomy: Phenylpropanoids and polyketides > 3,4-dihydrocoumarins
• IUPAC Name: 7-methoxy-8-(3-oxobut-1-enyl)-3,4-dihydrochromen-2-one
• InChI: InChI=1S/C14H14O4/c1-9(15)3-6-11-12(17-2)7-4-10-5-8-13(16)18-14(10)11/h3-4,6-7H,5,8H2,1-2H3
• InChI Key: HPUXDMUGCAWDFW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₄
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.08920892 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9827	98.27%
Caco-2	+	0.7690	76.90%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7539	75.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9374	93.74%
OATP1B3 inhibitior	+	0.9882	98.82%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5759	57.59%
P-glycoprotein inhibitior	-	0.9436	94.36%
P-glycoprotein substrate	-	0.8870	88.70%
CYP3A4 substrate	+	0.5310	53.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8396	83.96%
CYP3A4 inhibition	-	0.5191	51.91%
CYP2C9 inhibition	-	0.6594	65.94%
CYP2C19 inhibition	-	0.5909	59.09%
CYP2D6 inhibition	-	0.8838	88.38%
CYP1A2 inhibition	+	0.8835	88.35%
CYP2C8 inhibition	-	0.6558	65.58%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6010	60.10%
Eye corrosion	-	0.9545	95.45%
Eye irritation	+	0.5371	53.71%
Skin irritation	-	0.7649	76.49%
Skin corrosion	-	0.9547	95.47%
Ames mutagenesis	-	0.7354	73.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6689	66.89%
Micronuclear	-	0.5341	53.41%
Hepatotoxicity	+	0.5144	51.44%
skin sensitisation	-	0.7951	79.51%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.4749	47.49%
Acute Oral Toxicity (c)	III	0.3218	32.18%
Estrogen receptor binding	-	0.5397	53.97%
Androgen receptor binding	-	0.5682	56.82%
Thyroid receptor binding	-	0.7722	77.22%
Glucocorticoid receptor binding	-	0.5277	52.77%
Aromatase binding	-	0.4827	48.27%
PPAR gamma	-	0.6566	65.66%
Honey bee toxicity	-	0.9031	90.31%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9094	90.94%

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	94.52%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.22%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.25%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.96%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.67%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.79%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.38%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.46%	99.23%

Plants that contains it

• Alocasia macrorrhizos

Cross-Links

• PubChem: 162893024
• LOTUS: LTS0114898
• wikiData: Q105031896