Ethylsuberenol

Details

• Internal ID: 89922326-9d12-4469-9fa7-e50aa2ee92fc
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 6-[(E)-3-ethoxy-3-methylbut-1-enyl]-7-methoxychromen-2-one
• InChI: InChI=1S/C17H20O4/c1-5-20-17(2,3)9-8-13-10-12-6-7-16(18)21-15(12)11-14(13)19-4/h6-11H,5H2,1-4H3/b9-8+
• InChI Key: BAIKIOHEOXKBCN-CMDGGOBGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₄
• Molecular Weight: 288.34 g/mol
• Exact Mass: 288.13615911 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• CHEBI:174751
• 6-[(E)-3-ethoxy-3-methylbut-1-enyl]-7-methoxychromen-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.8532	85.32%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6873	68.73%
OATP2B1 inhibitior	-	0.8634	86.34%
OATP1B1 inhibitior	+	0.8560	85.60%
OATP1B3 inhibitior	+	0.9623	96.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8705	87.05%
P-glycoprotein inhibitior	-	0.5630	56.30%
P-glycoprotein substrate	-	0.7902	79.02%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6661	66.61%
CYP2D6 substrate	-	0.8370	83.70%
CYP3A4 inhibition	-	0.7199	71.99%
CYP2C9 inhibition	+	0.5545	55.45%
CYP2C19 inhibition	+	0.8854	88.54%
CYP2D6 inhibition	-	0.8287	82.87%
CYP1A2 inhibition	+	0.9153	91.53%
CYP2C8 inhibition	-	0.6787	67.87%
CYP inhibitory promiscuity	+	0.8044	80.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.6437	64.37%
Eye corrosion	-	0.9817	98.17%
Eye irritation	-	0.6531	65.31%
Skin irritation	-	0.8188	81.88%
Skin corrosion	-	0.9720	97.20%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8903	89.03%
Micronuclear	-	0.6326	63.26%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7899	78.99%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5470	54.70%
Estrogen receptor binding	+	0.9429	94.29%
Androgen receptor binding	+	0.6729	67.29%
Thyroid receptor binding	+	0.6033	60.33%
Glucocorticoid receptor binding	+	0.6816	68.16%
Aromatase binding	+	0.9061	90.61%
PPAR gamma	+	0.7944	79.44%
Honey bee toxicity	-	0.7799	77.99%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9944	99.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.50%	96.00%
CHEMBL2581	P07339	Cathepsin D	94.31%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.97%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.83%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.82%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.64%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.76%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.73%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.69%	94.73%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.98%	94.03%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	82.11%	92.38%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.44%	89.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15081626
• LOTUS: LTS0028701
• wikiData: Q76506496