(3R,4R,5R)-2-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyperoxy-5-(hydroxymethyl)oxolane-3,4-diol

Details

• Internal ID: e695b158-bdf7-49a1-a3c4-73a3130ed766
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides
• IUPAC Name: (3R,4R,5R)-2-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyperoxy-5-(hydroxymethyl)oxolane-3,4-diol
• InChI: InChI=1S/C10H18O11/c11-1-3-5(13)7(15)9(17-3)19-21-20-10-8(16)6(14)4(2-12)18-10/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10?/m1/s1
• InChI Key: ODDRJEWIOFPAOL-GZNHDWAXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₁₁
• Molecular Weight: 314.24 g/mol
• Exact Mass: 314.08491139 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -4.26
• H-Bond Acceptor: 11
• H-Bond Donor: 6
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8725	87.25%
Caco-2	-	0.8770	87.70%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6626	66.26%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9427	94.27%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9608	96.08%
P-glycoprotein inhibitior	-	0.9016	90.16%
P-glycoprotein substrate	-	0.9918	99.18%
CYP3A4 substrate	-	0.6394	63.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8268	82.68%
CYP3A4 inhibition	-	0.9784	97.84%
CYP2C9 inhibition	-	0.9079	90.79%
CYP2C19 inhibition	-	0.8939	89.39%
CYP2D6 inhibition	-	0.9308	93.08%
CYP1A2 inhibition	-	0.8919	89.19%
CYP2C8 inhibition	-	0.9582	95.82%
CYP inhibitory promiscuity	-	0.9452	94.52%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5362	53.62%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.9306	93.06%
Skin irritation	-	0.8353	83.53%
Skin corrosion	-	0.9232	92.32%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4040	40.40%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.6824	68.24%
skin sensitisation	-	0.9109	91.09%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.5629	56.29%
Acute Oral Toxicity (c)	IV	0.4495	44.95%
Estrogen receptor binding	-	0.7149	71.49%
Androgen receptor binding	-	0.6490	64.90%
Thyroid receptor binding	+	0.6092	60.92%
Glucocorticoid receptor binding	-	0.7355	73.55%
Aromatase binding	+	0.7343	73.43%
PPAR gamma	+	0.5864	58.64%
Honey bee toxicity	-	0.7827	78.27%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.8625	86.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3589	P55263	Adenosine kinase	87.85%	98.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.74%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	87.59%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.78%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.74%	86.92%

Plants that contains it

• Scutellaria baicalensis

Cross-Links

• PubChem: 91884769
• NPASS: NPC259706