5-Hydroxyl methyl furfural

Details

• Internal ID: 651ef184-4d3a-4bc0-b42a-b101189aaa8d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes
• IUPAC Name: 5-hydroxy-3-methylfuran-2-carbaldehyde
• InChI: InChI=1S/C6H6O3/c1-4-2-6(8)9-5(4)3-7/h2-3,8H,1H3
• InChI Key: KYRNFTRJARVVEU-UHFFFAOYSA-N
• Popularity: 25 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₆O₃
• Molecular Weight: 126.11 g/mol
• Exact Mass: 126.031694049 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.11
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• SCHEMBL528110

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.8534	85.34%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8578	85.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8563	85.63%
OATP1B3 inhibitior	+	0.9618	96.18%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9616	96.16%
P-glycoprotein inhibitior	-	0.9717	97.17%
P-glycoprotein substrate	-	0.9822	98.22%
CYP3A4 substrate	-	0.7001	70.01%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.8403	84.03%
CYP3A4 inhibition	-	0.9602	96.02%
CYP2C9 inhibition	-	0.9298	92.98%
CYP2C19 inhibition	-	0.8892	88.92%
CYP2D6 inhibition	-	0.9747	97.47%
CYP1A2 inhibition	-	0.5280	52.80%
CYP2C8 inhibition	-	0.9188	91.88%
CYP inhibitory promiscuity	-	0.8245	82.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8611	86.11%
Carcinogenicity (trinary)	Non-required	0.4428	44.28%
Eye corrosion	+	0.6979	69.79%
Eye irritation	+	0.9836	98.36%
Skin irritation	+	0.7584	75.84%
Skin corrosion	-	0.5071	50.71%
Ames mutagenesis	-	0.7337	73.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7071	70.71%
Micronuclear	+	0.7340	73.40%
Hepatotoxicity	+	0.6076	60.76%
skin sensitisation	-	0.5554	55.54%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6133	61.33%
Acute Oral Toxicity (c)	III	0.5523	55.23%
Estrogen receptor binding	-	0.9171	91.71%
Androgen receptor binding	-	0.7765	77.65%
Thyroid receptor binding	-	0.8620	86.20%
Glucocorticoid receptor binding	-	0.8892	88.92%
Aromatase binding	-	0.7936	79.36%
PPAR gamma	-	0.8175	81.75%
Honey bee toxicity	-	0.9712	97.12%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5517	55.17%
Fish aquatic toxicity	+	0.7742	77.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	95.46%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.74%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.41%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.05%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.77%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.51%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.46%	89.00%
CHEMBL2581	P07339	Cathepsin D	81.80%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.64%	83.57%

Plants that contains it

• Aesculus hippocastanum
• Aristolochia kaempferi
• Cassia fistula
• Cleistopholis glauca
• Dorstenia excentrica
• Eleutherococcus senticosus
• Eleutherococcus sessiliflorus
• Osmunda japonica
• Peperomia blanda
• Prunus domestica

Cross-Links

• PubChem: 136360357
• LOTUS: LTS0113782
• wikiData: Q105147890