7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2S,3S)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one

Details

• Internal ID: ab15dfae-e9e1-4cbd-95cd-32f64392d056
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2S,3S)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one
• InChI: InChI=1S/C19H20O5/c1-10(2)16-18(23-16)15-12(21-9-13-19(3,4)24-13)7-5-11-6-8-14(20)22-17(11)15/h5-8,13,16,18H,1,9H2,2-4H3/t13-,16-,18-/m0/s1
• InChI Key: UGERORSNMILQIE-OWQGQXMQSA-N
• Popularity: 0 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): 60.60 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9871	98.71%
Caco-2	+	0.6523	65.23%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7580	75.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9176	91.76%
OATP1B3 inhibitior	+	0.8565	85.65%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8698	86.98%
P-glycoprotein inhibitior	-	0.4381	43.81%
P-glycoprotein substrate	-	0.6389	63.89%
CYP3A4 substrate	+	0.5484	54.84%
CYP2C9 substrate	-	0.6755	67.55%
CYP2D6 substrate	-	0.8416	84.16%
CYP3A4 inhibition	+	0.5258	52.58%
CYP2C9 inhibition	-	0.5871	58.71%
CYP2C19 inhibition	+	0.7538	75.38%
CYP2D6 inhibition	-	0.8879	88.79%
CYP1A2 inhibition	+	0.5307	53.07%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.7154	71.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6585	65.85%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.8899	88.99%
Skin irritation	-	0.7663	76.63%
Skin corrosion	-	0.9463	94.63%
Ames mutagenesis	-	0.5037	50.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3687	36.87%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.5553	55.53%
skin sensitisation	-	0.6063	60.63%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5635	56.35%
Acute Oral Toxicity (c)	III	0.5870	58.70%
Estrogen receptor binding	+	0.8194	81.94%
Androgen receptor binding	+	0.8136	81.36%
Thyroid receptor binding	+	0.7596	75.96%
Glucocorticoid receptor binding	+	0.7444	74.44%
Aromatase binding	+	0.6986	69.86%
PPAR gamma	+	0.7556	75.56%
Honey bee toxicity	-	0.8696	86.96%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6549	65.49%
Fish aquatic toxicity	+	0.9964	99.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.43%	83.82%
CHEMBL1951	P21397	Monoamine oxidase A	94.57%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.65%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	93.32%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.97%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.54%	96.95%
CHEMBL1937	Q92769	Histone deacetylase 2	89.69%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.85%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.46%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.67%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.82%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.01%	95.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.81%	97.33%
CHEMBL3524	P56524	Histone deacetylase 4	82.42%	92.97%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.11%	89.00%

Plants that contains it

• Galipea panamensis

Cross-Links

• PubChem: 162842429
• LOTUS: LTS0001365
• wikiData: Q105272288