7-[5-(3,3-Dimethyloxiran-2-yl)-5-hydroxy-3-methylpent-2-enoxy]-8-methoxychromen-2-one

Details

• Internal ID: aa7c3f33-5ad4-45df-9b2b-076ab98fecf8
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-[5-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3-methylpent-2-enoxy]-8-methoxychromen-2-one
• InChI: InChI=1S/C20H24O6/c1-12(11-14(21)19-20(2,3)26-19)9-10-24-15-7-5-13-6-8-16(22)25-17(13)18(15)23-4/h5-9,14,19,21H,10-11H2,1-4H3
• InChI Key: FZOMPLAKFHKKTO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₆
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.15728848 g/mol
• Topological Polar Surface Area (TPSA): 77.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.06
• H-Bond Acceptor: 6
• 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	+	0.9827	98.27%
Caco-2	+	0.6712	67.12%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7089	70.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9332	93.32%
OATP1B3 inhibitior	+	0.9034	90.34%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8869	88.69%
P-glycoprotein inhibitior	-	0.4599	45.99%
P-glycoprotein substrate	-	0.6878	68.78%
CYP3A4 substrate	+	0.5725	57.25%
CYP2C9 substrate	-	0.8170	81.70%
CYP2D6 substrate	-	0.8022	80.22%
CYP3A4 inhibition	-	0.5872	58.72%
CYP2C9 inhibition	-	0.7556	75.56%
CYP2C19 inhibition	-	0.5285	52.85%
CYP2D6 inhibition	-	0.8348	83.48%
CYP1A2 inhibition	-	0.5218	52.18%
CYP2C8 inhibition	+	0.5265	52.65%
CYP inhibitory promiscuity	-	0.8203	82.03%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6131	61.31%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9516	95.16%
Skin irritation	-	0.7559	75.59%
Skin corrosion	-	0.9534	95.34%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8100	81.00%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.7026	70.26%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6703	67.03%
Acute Oral Toxicity (c)	III	0.4509	45.09%
Estrogen receptor binding	+	0.8259	82.59%
Androgen receptor binding	+	0.7343	73.43%
Thyroid receptor binding	+	0.6844	68.44%
Glucocorticoid receptor binding	+	0.8051	80.51%
Aromatase binding	+	0.7877	78.77%
PPAR gamma	+	0.7586	75.86%
Honey bee toxicity	-	0.8279	82.79%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9910	99.10%

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	95.01%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.44%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.69%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.49%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.36%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.14%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.49%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.66%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.47%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.79%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.87%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.66%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.26%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	81.00%	94.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.43%	97.21%
CHEMBL2535	P11166	Glucose transporter	80.17%	98.75%

Plants that contains it

• Zanthoxylum schinifolium

Cross-Links

• PubChem: 162898501
• LOTUS: LTS0152915
• wikiData: Q105005075