furan-2-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone

Details

• Internal ID: 52001490-8ea7-48d5-a2c9-86c5bbb9f7df
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: furan-2-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
• InChI: InChI=1S/C11H14O7/c12-4-6-7(13)9(15)10(16)11(18-6)8(14)5-2-1-3-17-5/h1-3,6-7,9-13,15-16H,4H2/t6-,7-,9+,10-,11+/m1/s1
• InChI Key: JDGRHJLOLKKFQC-YAOIVLIJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₇
• Molecular Weight: 258.22 g/mol
• Exact Mass: 258.07395278 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -1.70
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7207	72.07%
Caco-2	-	0.8926	89.26%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7360	73.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8833	88.33%
OATP1B3 inhibitior	+	0.9722	97.22%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9891	98.91%
P-glycoprotein inhibitior	-	0.9299	92.99%
P-glycoprotein substrate	-	0.9710	97.10%
CYP3A4 substrate	-	0.6023	60.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8197	81.97%
CYP3A4 inhibition	-	0.9334	93.34%
CYP2C9 inhibition	-	0.9445	94.45%
CYP2C19 inhibition	-	0.9388	93.88%
CYP2D6 inhibition	-	0.9464	94.64%
CYP1A2 inhibition	-	0.9209	92.09%
CYP2C8 inhibition	-	0.8985	89.85%
CYP inhibitory promiscuity	-	0.9122	91.22%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6794	67.94%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.7736	77.36%
Skin irritation	-	0.7996	79.96%
Skin corrosion	-	0.9443	94.43%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7738	77.38%
Micronuclear	-	0.6841	68.41%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.8440	84.40%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6287	62.87%
Acute Oral Toxicity (c)	III	0.6384	63.84%
Estrogen receptor binding	-	0.7681	76.81%
Androgen receptor binding	-	0.6612	66.12%
Thyroid receptor binding	-	0.7084	70.84%
Glucocorticoid receptor binding	-	0.6370	63.70%
Aromatase binding	-	0.8637	86.37%
PPAR gamma	-	0.5776	57.76%
Honey bee toxicity	-	0.9315	93.15%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.8349	83.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.94%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.02%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.94%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	87.62%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.30%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.18%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	82.67%	83.82%

Plants that contains it

• Scleropyrum pentandrum

Cross-Links

• PubChem: 56957570
• LOTUS: LTS0211643
• wikiData: Q105125461