(9-Hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) 2-methylpropanoate

Details

• Internal ID: a265c77d-76a4-4d0b-8f36-2e670a39b281
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins
• IUPAC Name: (9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) 2-methylpropanoate
• InChI: InChI=1S/C18H20O6/c1-9(2)17(21)23-15-13-11(24-18(3,4)16(15)20)7-5-10-6-8-12(19)22-14(10)13/h5-9,15-16,20H,1-4H3
• InChI Key: JHCPPFWOQPOFRF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₆
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.12598835 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9506	95.06%
Caco-2	+	0.7623	76.23%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7338	73.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9302	93.02%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6446	64.46%
P-glycoprotein inhibitior	-	0.4457	44.57%
P-glycoprotein substrate	-	0.8593	85.93%
CYP3A4 substrate	+	0.5413	54.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8443	84.43%
CYP3A4 inhibition	-	0.8035	80.35%
CYP2C9 inhibition	-	0.8744	87.44%
CYP2C19 inhibition	-	0.9103	91.03%
CYP2D6 inhibition	-	0.9503	95.03%
CYP1A2 inhibition	-	0.7274	72.74%
CYP2C8 inhibition	-	0.7537	75.37%
CYP inhibitory promiscuity	-	0.8987	89.87%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5005	50.05%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9119	91.19%
Skin irritation	-	0.7732	77.32%
Skin corrosion	-	0.9601	96.01%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3967	39.67%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8816	88.16%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5160	51.60%
Acute Oral Toxicity (c)	III	0.6858	68.58%
Estrogen receptor binding	+	0.7428	74.28%
Androgen receptor binding	+	0.6589	65.89%
Thyroid receptor binding	+	0.5713	57.13%
Glucocorticoid receptor binding	+	0.7346	73.46%
Aromatase binding	-	0.5599	55.99%
PPAR gamma	+	0.7565	75.65%
Honey bee toxicity	-	0.7876	78.76%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9760	97.60%

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	96.86%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.72%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.38%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.87%	99.23%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.19%	85.30%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.24%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.28%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.52%	92.62%
CHEMBL4040	P28482	MAP kinase ERK2	83.96%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.17%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.66%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85374738
• LOTUS: LTS0007483
• wikiData: Q104169527