7-hydroxy-5-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]chromen-2-one

Details

• Internal ID: 26692b85-eac5-4828-84a1-e0fec28c49ab
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins
• IUPAC Name: 7-hydroxy-5-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]chromen-2-one
• InChI: InChI=1S/C19H18O6/c1-11(7-14-8-12(2)19(22)24-14)5-6-23-16-9-13(20)10-17-15(16)3-4-18(21)25-17/h3-5,8-10,14,20H,6-7H2,1-2H3
• InChI Key: NOLXJURGCOVKJG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₆
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.11033829 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.09
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	+	0.6211	62.11%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8148	81.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8114	81.14%
OATP1B3 inhibitior	+	0.8571	85.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6695	66.95%
P-glycoprotein inhibitior	+	0.6591	65.91%
P-glycoprotein substrate	-	0.5464	54.64%
CYP3A4 substrate	+	0.6057	60.57%
CYP2C9 substrate	-	0.5774	57.74%
CYP2D6 substrate	-	0.8467	84.67%
CYP3A4 inhibition	+	0.6808	68.08%
CYP2C9 inhibition	-	0.5361	53.61%
CYP2C19 inhibition	-	0.5265	52.65%
CYP2D6 inhibition	-	0.8440	84.40%
CYP1A2 inhibition	+	0.6027	60.27%
CYP2C8 inhibition	+	0.7174	71.74%
CYP inhibitory promiscuity	+	0.6037	60.37%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5295	52.95%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9019	90.19%
Skin irritation	-	0.7434	74.34%
Skin corrosion	-	0.9513	95.13%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8117	81.17%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.6302	63.02%
skin sensitisation	-	0.7591	75.91%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6621	66.21%
Acute Oral Toxicity (c)	III	0.3656	36.56%
Estrogen receptor binding	+	0.8340	83.40%
Androgen receptor binding	+	0.7872	78.72%
Thyroid receptor binding	-	0.4918	49.18%
Glucocorticoid receptor binding	+	0.8538	85.38%
Aromatase binding	+	0.7526	75.26%
PPAR gamma	+	0.7824	78.24%
Honey bee toxicity	-	0.8240	82.40%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.82%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.86%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	95.16%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.82%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	93.84%	94.73%
CHEMBL2039	P27338	Monoamine oxidase B	92.33%	92.51%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.86%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.65%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.60%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.77%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.44%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.06%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.75%	97.21%
CHEMBL2535	P11166	Glucose transporter	81.63%	98.75%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.35%	94.03%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.00%	89.62%

Plants that contains it

• Clausena lansium

Cross-Links

• PubChem: 163037424
• LOTUS: LTS0062701
• wikiData: Q105182637