5-[[5-(Hydroxymethyl)furan-2-yl]methoxy-methoxymethyl]furan-2-carbaldehyde

Details

• Internal ID: ade5a273-1203-429e-b482-e804b23f2084
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes
• IUPAC Name: 5-[[5-(hydroxymethyl)furan-2-yl]methoxy-methoxymethyl]furan-2-carbaldehyde
• InChI: InChI=1S/C13H14O6/c1-16-13(12-5-4-10(7-15)19-12)17-8-11-3-2-9(6-14)18-11/h2-5,7,13-14H,6,8H2,1H3
• InChI Key: PVNUNPRCDHZZJS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₆
• Molecular Weight: 266.25 g/mol
• Exact Mass: 266.07903816 g/mol
• Topological Polar Surface Area (TPSA): 82.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 2.04
• 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	+	0.9016	90.16%
Caco-2	-	0.5319	53.19%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7836	78.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8408	84.08%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6125	61.25%
P-glycoprotein inhibitior	-	0.8828	88.28%
P-glycoprotein substrate	-	0.8643	86.43%
CYP3A4 substrate	-	0.5347	53.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8210	82.10%
CYP3A4 inhibition	-	0.9251	92.51%
CYP2C9 inhibition	-	0.8092	80.92%
CYP2C19 inhibition	-	0.7854	78.54%
CYP2D6 inhibition	-	0.9432	94.32%
CYP1A2 inhibition	-	0.6007	60.07%
CYP2C8 inhibition	-	0.8460	84.60%
CYP inhibitory promiscuity	-	0.8085	80.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8124	81.24%
Carcinogenicity (trinary)	Non-required	0.5026	50.26%
Eye corrosion	-	0.9549	95.49%
Eye irritation	-	0.7503	75.03%
Skin irritation	-	0.8135	81.35%
Skin corrosion	-	0.9318	93.18%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6880	68.80%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5860	58.60%
skin sensitisation	-	0.7462	74.62%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5503	55.03%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.5644	56.44%
Acute Oral Toxicity (c)	III	0.6307	63.07%
Estrogen receptor binding	+	0.8993	89.93%
Androgen receptor binding	-	0.5787	57.87%
Thyroid receptor binding	-	0.6439	64.39%
Glucocorticoid receptor binding	+	0.6906	69.06%
Aromatase binding	+	0.7426	74.26%
PPAR gamma	+	0.7055	70.55%
Honey bee toxicity	-	0.8699	86.99%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6955	69.55%
Fish aquatic toxicity	-	0.6619	66.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.03%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.22%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.15%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.94%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.33%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.86%	86.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.48%	89.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.32%	95.50%
CHEMBL4208	P20618	Proteasome component C5	80.20%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163189857
• LOTUS: LTS0053016
• wikiData: Q105215539