3-[(2S)-butan-2-yl]-4-(4-hydroxyphenyl)furan-2,5-dione

Details

• Internal ID: 1d4db7d2-549d-4c2e-a25e-e05ee8bf54b8
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 3-[(2S)-butan-2-yl]-4-(4-hydroxyphenyl)furan-2,5-dione
• InChI: InChI=1S/C14H14O4/c1-3-8(2)11-12(14(17)18-13(11)16)9-4-6-10(15)7-5-9/h4-8,15H,3H2,1-2H3/t8-/m0/s1
• InChI Key: WXPZEPUXWIIWJB-QMMMGPOBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₄
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.08920892 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.28
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.7591	75.91%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7749	77.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8015	80.15%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6929	69.29%
P-glycoprotein inhibitior	-	0.9501	95.01%
P-glycoprotein substrate	-	0.9442	94.42%
CYP3A4 substrate	-	0.6256	62.56%
CYP2C9 substrate	+	0.6290	62.90%
CYP2D6 substrate	-	0.8535	85.35%
CYP3A4 inhibition	-	0.8374	83.74%
CYP2C9 inhibition	+	0.5853	58.53%
CYP2C19 inhibition	+	0.5653	56.53%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	+	0.5305	53.05%
CYP2C8 inhibition	-	0.6840	68.40%
CYP inhibitory promiscuity	+	0.6452	64.52%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.8243	82.43%
Carcinogenicity (trinary)	Danger	0.4236	42.36%
Eye corrosion	-	0.9643	96.43%
Eye irritation	-	0.6034	60.34%
Skin irritation	-	0.6184	61.84%
Skin corrosion	-	0.9015	90.15%
Ames mutagenesis	-	0.7237	72.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4947	49.47%
Micronuclear	+	0.6159	61.59%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.5651	56.51%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5637	56.37%
Acute Oral Toxicity (c)	III	0.6167	61.67%
Estrogen receptor binding	+	0.8777	87.77%
Androgen receptor binding	+	0.7433	74.33%
Thyroid receptor binding	-	0.5471	54.71%
Glucocorticoid receptor binding	-	0.7843	78.43%
Aromatase binding	+	0.5366	53.66%
PPAR gamma	+	0.5989	59.89%
Honey bee toxicity	-	0.9627	96.27%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9953	99.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.79%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.58%	94.73%
CHEMBL242	Q92731	Estrogen receptor beta	90.13%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.52%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.52%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.83%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.57%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.73%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.18%	94.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.12%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163106503
• LOTUS: LTS0152945
• wikiData: Q105314827