[(8R)-8-methyl-2-oxopyrano[2,3-f]chromen-8-yl]methyl 3-methylbutanoate

Details

• Internal ID: 3ed469c6-3e81-474d-ab48-a106960aa278
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins
• IUPAC Name: [(8R)-8-methyl-2-oxopyrano[2,3-f]chromen-8-yl]methyl 3-methylbutanoate
• InChI: InChI=1S/C19H20O5/c1-12(2)10-17(21)22-11-19(3)9-8-14-15(24-19)6-4-13-5-7-16(20)23-18(13)14/h4-9,12H,10-11H2,1-3H3/t19-/m1/s1
• InChI Key: ONHZLVDNABLAEK-LJQANCHMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₅
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.13107373 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.55
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9788	97.88%
Caco-2	-	0.5639	56.39%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8109	81.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8781	87.81%
OATP1B3 inhibitior	+	0.9044	90.44%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8139	81.39%
P-glycoprotein inhibitior	-	0.4475	44.75%
P-glycoprotein substrate	-	0.7944	79.44%
CYP3A4 substrate	+	0.5414	54.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8560	85.60%
CYP3A4 inhibition	-	0.5404	54.04%
CYP2C9 inhibition	-	0.5604	56.04%
CYP2C19 inhibition	+	0.6276	62.76%
CYP2D6 inhibition	-	0.7841	78.41%
CYP1A2 inhibition	-	0.5444	54.44%
CYP2C8 inhibition	+	0.4580	45.80%
CYP inhibitory promiscuity	-	0.5142	51.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5293	52.93%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.9192	91.92%
Skin irritation	-	0.8595	85.95%
Skin corrosion	-	0.9629	96.29%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8587	85.87%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.6408	64.08%
skin sensitisation	-	0.6550	65.50%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6011	60.11%
Acute Oral Toxicity (c)	III	0.6341	63.41%
Estrogen receptor binding	+	0.8608	86.08%
Androgen receptor binding	+	0.7834	78.34%
Thyroid receptor binding	-	0.5299	52.99%
Glucocorticoid receptor binding	+	0.7046	70.46%
Aromatase binding	+	0.7363	73.63%
PPAR gamma	-	0.4871	48.71%
Honey bee toxicity	-	0.9146	91.46%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5650	56.50%
Fish aquatic toxicity	+	0.9940	99.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.98%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	94.26%	85.30%
CHEMBL2581	P07339	Cathepsin D	94.12%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.89%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.44%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.47%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.80%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.13%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.11%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.15%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	81.02%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.40%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.22%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.15%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163004786
• LOTUS: LTS0010296
• wikiData: Q105194690