(2S)-3-[(2S)-butan-2-yl]-2-hydroxy-4-[4-(3-methylbut-2-enoxy)phenyl]-2H-furan-5-one

Details

• Internal ID: 28b0a7c1-13c7-4dcc-86f6-12fb77b95c79
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: (2S)-3-[(2S)-butan-2-yl]-2-hydroxy-4-[4-(3-methylbut-2-enoxy)phenyl]-2H-furan-5-one
• InChI: InChI=1S/C19H24O4/c1-5-13(4)16-17(19(21)23-18(16)20)14-6-8-15(9-7-14)22-11-10-12(2)3/h6-10,13,18,20H,5,11H2,1-4H3/t13-,18-/m0/s1
• InChI Key: NBSWRIOONGUJTA-UGSOOPFHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₄
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.16745924 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.71
• H-Bond Acceptor: 4
• 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	+	0.9934	99.34%
Caco-2	+	0.8396	83.96%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8032	80.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9079	90.79%
OATP1B3 inhibitior	+	0.9188	91.88%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7745	77.45%
P-glycoprotein inhibitior	-	0.5686	56.86%
P-glycoprotein substrate	-	0.9063	90.63%
CYP3A4 substrate	+	0.5215	52.15%
CYP2C9 substrate	-	0.5752	57.52%
CYP2D6 substrate	-	0.8571	85.71%
CYP3A4 inhibition	-	0.7043	70.43%
CYP2C9 inhibition	+	0.7357	73.57%
CYP2C19 inhibition	+	0.7560	75.60%
CYP2D6 inhibition	-	0.8873	88.73%
CYP1A2 inhibition	+	0.8135	81.35%
CYP2C8 inhibition	-	0.7091	70.91%
CYP inhibitory promiscuity	+	0.9107	91.07%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5615	56.15%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.8703	87.03%
Skin irritation	-	0.7282	72.82%
Skin corrosion	-	0.9564	95.64%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6430	64.30%
Micronuclear	-	0.7026	70.26%
Hepatotoxicity	+	0.6910	69.10%
skin sensitisation	-	0.6772	67.72%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5922	59.22%
Estrogen receptor binding	+	0.8834	88.34%
Androgen receptor binding	+	0.6632	66.32%
Thyroid receptor binding	+	0.6935	69.35%
Glucocorticoid receptor binding	+	0.6192	61.92%
Aromatase binding	+	0.7499	74.99%
PPAR gamma	+	0.7644	76.44%
Honey bee toxicity	-	0.8986	89.86%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.01%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.26%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	91.24%	90.17%
CHEMBL1929	P47989	Xanthine dehydrogenase	90.44%	96.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.26%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.69%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.65%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.62%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.56%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.27%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.79%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.11%	91.11%
CHEMBL4208	P20618	Proteasome component C5	81.77%	90.00%
CHEMBL1907	P15144	Aminopeptidase N	80.28%	93.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163105154
• LOTUS: LTS0076987
• wikiData: Q105176978