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

Details

• Internal ID: f73ba638-a3e5-40c4-867c-e503f6c4c421
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes
• IUPAC Name: 5-[[5-[[5-(hydroxymethyl)furan-2-yl]methoxy-methoxymethyl]furan-2-yl]methoxy-methoxymethyl]furan-2-carbaldehyde
• InChI: InChI=1S/C20H22O9/c1-23-19(17-7-5-14(10-22)28-17)26-12-16-6-8-18(29-16)20(24-2)25-11-15-4-3-13(9-21)27-15/h3-8,10,19-21H,9,11-12H2,1-2H3
• InChI Key: CYIGUDNZKCPUEG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₉
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.12638228 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8878	88.78%
Caco-2	-	0.6887	68.87%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7863	78.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8396	83.96%
OATP1B3 inhibitior	+	0.9150	91.50%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8813	88.13%
P-glycoprotein inhibitior	+	0.7367	73.67%
P-glycoprotein substrate	-	0.8466	84.66%
CYP3A4 substrate	-	0.5242	52.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8210	82.10%
CYP3A4 inhibition	-	0.8590	85.90%
CYP2C9 inhibition	-	0.8289	82.89%
CYP2C19 inhibition	-	0.8120	81.20%
CYP2D6 inhibition	-	0.9315	93.15%
CYP1A2 inhibition	-	0.6805	68.05%
CYP2C8 inhibition	-	0.8295	82.95%
CYP inhibitory promiscuity	-	0.7944	79.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8124	81.24%
Carcinogenicity (trinary)	Non-required	0.5935	59.35%
Eye corrosion	-	0.9604	96.04%
Eye irritation	-	0.9147	91.47%
Skin irritation	-	0.8572	85.72%
Skin corrosion	-	0.9619	96.19%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8514	85.14%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5860	58.60%
skin sensitisation	-	0.7261	72.61%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5059	50.59%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.5684	56.84%
Acute Oral Toxicity (c)	III	0.6287	62.87%
Estrogen receptor binding	+	0.8875	88.75%
Androgen receptor binding	+	0.6223	62.23%
Thyroid receptor binding	-	0.5063	50.63%
Glucocorticoid receptor binding	+	0.8187	81.87%
Aromatase binding	+	0.6925	69.25%
PPAR gamma	+	0.7955	79.55%
Honey bee toxicity	-	0.8634	86.34%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6955	69.55%
Fish aquatic toxicity	-	0.6296	62.96%

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	89.95%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.23%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.22%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.38%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.33%	94.73%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.45%	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: 163195739
• LOTUS: LTS0018788
• wikiData: Q105103418