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

Details

• Internal ID: 69601e28-0b9d-4c60-9096-843a3ffd1079
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes
• IUPAC Name: 5-[[[5-(hydroxymethyl)furan-2-yl]-methoxymethoxy]methyl]furan-2-carbaldehyde
• SMILES (Canonical): COC(C1=CC=C(O1)CO)OCC2=CC=C(O2)C=O
• SMILES (Isomeric): COC(C1=CC=C(O1)CO)OCC2=CC=C(O2)C=O
• 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/h2-6,13,15H,7-8H2,1H3
• InChI Key: YBTBVCHEXZQVGN-UHFFFAOYSA-N
• Popularity: 1 reference 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

• SCHEMBL17867345
• 5-[(5-hydroxymethyl-furan-2-yl)methoxy-methoxymethyl]-furan-2-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8868	88.68%
Caco-2	+	0.4881	48.81%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7710	77.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8408	84.08%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6477	64.77%
P-glycoprotein inhibitior	-	0.8287	82.87%
P-glycoprotein substrate	-	0.8558	85.58%
CYP3A4 substrate	-	0.5519	55.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8210	82.10%
CYP3A4 inhibition	-	0.9378	93.78%
CYP2C9 inhibition	-	0.8242	82.42%
CYP2C19 inhibition	-	0.7968	79.68%
CYP2D6 inhibition	-	0.9450	94.50%
CYP1A2 inhibition	-	0.5595	55.95%
CYP2C8 inhibition	-	0.8397	83.97%
CYP inhibitory promiscuity	-	0.7683	76.83%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8224	82.24%
Carcinogenicity (trinary)	Danger	0.4289	42.89%
Eye corrosion	-	0.9448	94.48%
Eye irritation	-	0.7861	78.61%
Skin irritation	-	0.7826	78.26%
Skin corrosion	-	0.9122	91.22%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7092	70.92%
Micronuclear	-	0.7141	71.41%
Hepatotoxicity	+	0.5566	55.66%
skin sensitisation	-	0.7109	71.09%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6398	63.98%
Acute Oral Toxicity (c)	III	0.6184	61.84%
Estrogen receptor binding	+	0.8885	88.85%
Androgen receptor binding	-	0.5787	57.87%
Thyroid receptor binding	-	0.6440	64.40%
Glucocorticoid receptor binding	+	0.7585	75.85%
Aromatase binding	+	0.6406	64.06%
PPAR gamma	+	0.6049	60.49%
Honey bee toxicity	-	0.8611	86.11%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6955	69.55%
Fish aquatic toxicity	-	0.7990	79.90%

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	93.30%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.79%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.65%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.14%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.38%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.22%	94.73%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.75%	89.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.86%	86.33%
CHEMBL4208	P20618	Proteasome component C5	80.36%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.32%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.00%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25112658
• LOTUS: LTS0042904
• wikiData: Q75066747