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

Details

• Internal ID: 34f7c1db-3b2f-43e2-86fd-bc2dbe125488
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: furan-2-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]methanone
• InChI: InChI=1S/C17H24O11/c1-6-9(18)12(21)15(24)17(27-6)26-5-8-10(19)13(22)14(23)16(28-8)11(20)7-3-2-4-25-7/h2-4,6,8-10,12-19,21-24H,5H2,1H3/t6-,8+,9-,10+,12+,13-,14+,15+,16-,17+/m0/s1
• InChI Key: KAXDLRWJSRWBER-IETLUCLUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₁₁
• Molecular Weight: 404.40 g/mol
• Exact Mass: 404.13186158 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -2.84
• H-Bond Acceptor: 11
• H-Bond Donor: 6
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7729	77.29%
Caco-2	-	0.8320	83.20%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8416	84.16%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.8988	89.88%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9321	93.21%
P-glycoprotein inhibitior	-	0.8513	85.13%
P-glycoprotein substrate	-	0.8733	87.33%
CYP3A4 substrate	+	0.5287	52.87%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.8579	85.79%
CYP3A4 inhibition	-	0.8617	86.17%
CYP2C9 inhibition	-	0.8561	85.61%
CYP2C19 inhibition	-	0.8590	85.90%
CYP2D6 inhibition	-	0.9213	92.13%
CYP1A2 inhibition	-	0.8851	88.51%
CYP2C8 inhibition	-	0.6896	68.96%
CYP inhibitory promiscuity	-	0.5801	58.01%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6194	61.94%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9341	93.41%
Skin irritation	-	0.8449	84.49%
Skin corrosion	-	0.9597	95.97%
Ames mutagenesis	+	0.5046	50.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6137	61.37%
Micronuclear	-	0.5608	56.08%
Hepatotoxicity	-	0.6729	67.29%
skin sensitisation	-	0.9042	90.42%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7970	79.70%
Acute Oral Toxicity (c)	III	0.7273	72.73%
Estrogen receptor binding	-	0.5110	51.10%
Androgen receptor binding	-	0.6971	69.71%
Thyroid receptor binding	+	0.5202	52.02%
Glucocorticoid receptor binding	+	0.5567	55.67%
Aromatase binding	+	0.5508	55.08%
PPAR gamma	+	0.5984	59.84%
Honey bee toxicity	-	0.9066	90.66%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5805	58.05%
Fish aquatic toxicity	+	0.6394	63.94%

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	97.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.84%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.59%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.39%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	92.81%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.70%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.21%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	86.58%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.19%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.29%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.34%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.59%	97.36%
CHEMBL221	P23219	Cyclooxygenase-1	81.15%	90.17%

Plants that contains it

• Scleropyrum pentandrum

Cross-Links

• PubChem: 56957571
• LOTUS: LTS0065587
• wikiData: Q105138019