7-[4-[3-(2-Hydroxypropan-2-yl)oxiran-2-yl]-3-methylbut-2-enoxy]chromen-2-one

Details

• Internal ID: 95bbf30d-6bfa-4c4d-95a4-0493d350baee
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-[4-[3-(2-hydroxypropan-2-yl)oxiran-2-yl]-3-methylbut-2-enoxy]chromen-2-one
• InChI: InChI=1S/C19H22O5/c1-12(10-16-18(24-16)19(2,3)21)8-9-22-14-6-4-13-5-7-17(20)23-15(13)11-14/h4-8,11,16,18,21H,9-10H2,1-3H3
• InChI Key: UUNMPBCTAGMNET-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₅
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.14672380 g/mol
• Topological Polar Surface Area (TPSA): 68.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9628	96.28%
Caco-2	+	0.6508	65.08%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7791	77.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8343	83.43%
OATP1B3 inhibitior	+	0.8521	85.21%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8813	88.13%
P-glycoprotein inhibitior	-	0.4949	49.49%
P-glycoprotein substrate	-	0.8038	80.38%
CYP3A4 substrate	+	0.5591	55.91%
CYP2C9 substrate	-	0.6340	63.40%
CYP2D6 substrate	-	0.8250	82.50%
CYP3A4 inhibition	-	0.7521	75.21%
CYP2C9 inhibition	-	0.6447	64.47%
CYP2C19 inhibition	-	0.5241	52.41%
CYP2D6 inhibition	-	0.8838	88.38%
CYP1A2 inhibition	+	0.5200	52.00%
CYP2C8 inhibition	-	0.6390	63.90%
CYP inhibitory promiscuity	-	0.6549	65.49%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5587	55.87%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9532	95.32%
Skin irritation	-	0.7126	71.26%
Skin corrosion	-	0.9526	95.26%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8292	82.92%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	-	0.5208	52.08%
skin sensitisation	-	0.7022	70.22%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6011	60.11%
Acute Oral Toxicity (c)	III	0.3967	39.67%
Estrogen receptor binding	+	0.8252	82.52%
Androgen receptor binding	+	0.7154	71.54%
Thyroid receptor binding	+	0.5797	57.97%
Glucocorticoid receptor binding	+	0.8077	80.77%
Aromatase binding	+	0.8353	83.53%
PPAR gamma	+	0.8192	81.92%
Honey bee toxicity	-	0.8669	86.69%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
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
CHEMBL2039	P27338	Monoamine oxidase B	98.75%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	96.59%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.25%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.72%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.60%	94.00%
CHEMBL2581	P07339	Cathepsin D	93.02%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.72%	99.17%
CHEMBL4208	P20618	Proteasome component C5	90.09%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.29%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.77%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.60%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.07%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.36%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.87%	86.92%

Plants that contains it

• Clausena excavata

Cross-Links

• PubChem: 162875710
• LOTUS: LTS0113879
• wikiData: Q105279472