(2R,3R,4R,5R,6R)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-1,2,3,4,5,6-hexol

Details

• Internal ID: 5ae2605e-d688-4cb5-958f-80e9bae3cb6d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3R,4R,5R,6R)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-1,2,3,4,5,6-hexol
• SMILES (Canonical): C(C1C(C(C(C(O1)OCC(C(C(C(C(CO)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@H]([C@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C13H26O12/c14-1-4(16)7(18)10(21)8(19)5(17)3-24-13-12(23)11(22)9(20)6(2-15)25-13/h4-23H,1-3H2/t4-,5-,6-,7-,8-,9-,10-,11+,12-,13-/m1/s1
• InChI Key: KBVRTXDGFZHWLD-LBTAMIDOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₆O₁₂
• Molecular Weight: 374.34 g/mol
• Exact Mass: 374.14242626 g/mol
• Topological Polar Surface Area (TPSA): 221.00 Ų
• XlogP: -5.80
• Atomic LogP (AlogP): -6.40
• H-Bond Acceptor: 12
• H-Bond Donor: 10
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9488	94.88%
Caco-2	-	0.9020	90.20%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6685	66.85%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9343	93.43%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9318	93.18%
P-glycoprotein inhibitior	-	0.8991	89.91%
P-glycoprotein substrate	-	0.9524	95.24%
CYP3A4 substrate	-	0.5412	54.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8378	83.78%
CYP3A4 inhibition	-	0.9779	97.79%
CYP2C9 inhibition	-	0.9696	96.96%
CYP2C19 inhibition	-	0.9498	94.98%
CYP2D6 inhibition	-	0.9519	95.19%
CYP1A2 inhibition	-	0.9662	96.62%
CYP2C8 inhibition	-	0.9325	93.25%
CYP inhibitory promiscuity	-	0.9712	97.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6861	68.61%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9349	93.49%
Skin irritation	-	0.8655	86.55%
Skin corrosion	-	0.9658	96.58%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6900	69.00%
Micronuclear	-	0.8641	86.41%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.9317	93.17%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.4564	45.64%
Acute Oral Toxicity (c)	IV	0.6269	62.69%
Estrogen receptor binding	-	0.7854	78.54%
Androgen receptor binding	-	0.8415	84.15%
Thyroid receptor binding	+	0.6476	64.76%
Glucocorticoid receptor binding	-	0.6611	66.11%
Aromatase binding	+	0.6987	69.87%
PPAR gamma	-	0.6112	61.12%
Honey bee toxicity	-	0.7811	78.11%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	-	0.9471	94.71%

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	92.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.33%	91.11%
CHEMBL3589	P55263	Adenosine kinase	87.35%	98.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.86%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.04%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.92%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.39%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	80.60%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162875328
• LOTUS: LTS0241921
• wikiData: Q105138555