[2-Hydroxy-2-[3-(7-methoxy-2-oxochromen-8-yl)oxiran-2-yl]propyl] 3-methylbutanoate

Details

• Internal ID: 0dd13650-6eb7-4949-b938-d69d507ef5fb
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: [2-hydroxy-2-[3-(7-methoxy-2-oxochromen-8-yl)oxiran-2-yl]propyl] 3-methylbutanoate
• InChI: InChI=1S/C20H24O7/c1-11(2)9-15(22)25-10-20(3,23)19-18(27-19)16-13(24-4)7-5-12-6-8-14(21)26-17(12)16/h5-8,11,18-19,23H,9-10H2,1-4H3
• InChI Key: BDNFWOZHIWESCR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₇
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.15220310 g/mol
• Topological Polar Surface Area (TPSA): 94.60 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9616	96.16%
Caco-2	-	0.7079	70.79%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7912	79.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9015	90.15%
OATP1B3 inhibitior	+	0.8773	87.73%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6852	68.52%
P-glycoprotein inhibitior	-	0.4717	47.17%
P-glycoprotein substrate	-	0.6579	65.79%
CYP3A4 substrate	+	0.5846	58.46%
CYP2C9 substrate	-	0.8022	80.22%
CYP2D6 substrate	-	0.8498	84.98%
CYP3A4 inhibition	-	0.5332	53.32%
CYP2C9 inhibition	-	0.7743	77.43%
CYP2C19 inhibition	-	0.7856	78.56%
CYP2D6 inhibition	-	0.8831	88.31%
CYP1A2 inhibition	-	0.8654	86.54%
CYP2C8 inhibition	+	0.4468	44.68%
CYP inhibitory promiscuity	-	0.9000	90.00%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5488	54.88%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9179	91.79%
Skin irritation	-	0.8330	83.30%
Skin corrosion	-	0.9578	95.78%
Ames mutagenesis	+	0.5272	52.72%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8168	81.68%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7114	71.14%
Acute Oral Toxicity (c)	III	0.6171	61.71%
Estrogen receptor binding	+	0.7879	78.79%
Androgen receptor binding	+	0.7365	73.65%
Thyroid receptor binding	-	0.5590	55.90%
Glucocorticoid receptor binding	+	0.8336	83.36%
Aromatase binding	+	0.6745	67.45%
PPAR gamma	+	0.5284	52.84%
Honey bee toxicity	-	0.8621	86.21%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9708	97.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.56%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	90.63%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.61%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.68%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	89.21%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.19%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.12%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.79%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.08%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.68%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.62%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.25%	85.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.19%	97.21%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.32%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.95%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.46%	92.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.50%	96.95%

Plants that contains it

• Leionema coxii

Cross-Links

• PubChem: 101632061
• LOTUS: LTS0112061
• wikiData: Q104924453