5-[5-(2,5-Dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2-methylpent-2-enal

Details

• Internal ID: 8205a23e-b783-47f5-b412-dfeefaeea3fc
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: 5-[5-(2,5-dihydroxyphenyl)-5-methoxy-2-oxofuran-3-yl]-2-methylpent-2-enal
• InChI: InChI=1S/C17H18O6/c1-11(10-18)4-3-5-12-9-17(22-2,23-16(12)21)14-8-13(19)6-7-15(14)20/h4,6-10,19-20H,3,5H2,1-2H3
• InChI Key: CKPPQLWWWRCXHL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₆
• Molecular Weight: 318.32 g/mol
• Exact Mass: 318.11033829 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9693	96.93%
Caco-2	-	0.5262	52.62%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8751	87.51%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8229	82.29%
OATP1B3 inhibitior	+	0.8951	89.51%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7050	70.50%
P-glycoprotein inhibitior	-	0.7922	79.22%
P-glycoprotein substrate	-	0.6461	64.61%
CYP3A4 substrate	+	0.6026	60.26%
CYP2C9 substrate	+	0.7855	78.55%
CYP2D6 substrate	-	0.8615	86.15%
CYP3A4 inhibition	-	0.7147	71.47%
CYP2C9 inhibition	+	0.5863	58.63%
CYP2C19 inhibition	+	0.6046	60.46%
CYP2D6 inhibition	-	0.8848	88.48%
CYP1A2 inhibition	+	0.6368	63.68%
CYP2C8 inhibition	+	0.5320	53.20%
CYP inhibitory promiscuity	+	0.7010	70.10%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8404	84.04%
Carcinogenicity (trinary)	Non-required	0.5604	56.04%
Eye corrosion	-	0.9782	97.82%
Eye irritation	-	0.7437	74.37%
Skin irritation	-	0.7221	72.21%
Skin corrosion	-	0.9252	92.52%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6234	62.34%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.5605	56.05%
skin sensitisation	-	0.7922	79.22%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5313	53.13%
Acute Oral Toxicity (c)	III	0.4465	44.65%
Estrogen receptor binding	+	0.8490	84.90%
Androgen receptor binding	+	0.6284	62.84%
Thyroid receptor binding	+	0.5350	53.50%
Glucocorticoid receptor binding	+	0.8013	80.13%
Aromatase binding	+	0.7720	77.20%
PPAR gamma	+	0.6315	63.15%
Honey bee toxicity	-	0.8273	82.73%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9865	98.65%

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	99.49%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.31%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.00%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.40%	95.56%
CHEMBL4208	P20618	Proteasome component C5	92.78%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	88.57%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	85.94%	91.49%
CHEMBL236	P41143	Delta opioid receptor	84.75%	99.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.73%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.73%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.86%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.81%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.82%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.70%	94.75%
CHEMBL2535	P11166	Glucose transporter	80.20%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585860
• LOTUS: LTS0213863
• wikiData: Q77493449