(2R,3S,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-(1,3-dihydroxypropan-2-yloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: aa121e3c-d738-49a8-b8f8-7bcc0fd2d4cb
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols
• IUPAC Name: (2R,3S,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-(1,3-dihydroxypropan-2-yloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C(C1C(C(C(C(O1)OC2C(C(OC(C2O)OC(CO)CO)CO)O)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)OC(CO)CO)CO)O)O)O)O)O
• InChI: InChI=1S/C15H28O13/c16-1-5(2-17)25-15-12(24)13(9(21)7(4-19)27-15)28-14-11(23)10(22)8(20)6(3-18)26-14/h5-24H,1-4H2/t6-,7-,8-,9+,10+,11+,12-,13+,14-,15+/m1/s1
• InChI Key: DLKZWXIGNSGWCS-CZDCCXQMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₁₃
• Molecular Weight: 416.37 g/mol
• Exact Mass: 416.15299094 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: -4.90
• Atomic LogP (AlogP): -6.02
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9680	96.80%
Caco-2	-	0.8938	89.38%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.7116	71.16%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.9559	95.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9390	93.90%
P-glycoprotein inhibitior	-	0.8743	87.43%
P-glycoprotein substrate	-	0.9653	96.53%
CYP3A4 substrate	-	0.5228	52.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8378	83.78%
CYP3A4 inhibition	-	0.9645	96.45%
CYP2C9 inhibition	-	0.9376	93.76%
CYP2C19 inhibition	-	0.9083	90.83%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.9610	96.10%
CYP2C8 inhibition	-	0.9164	91.64%
CYP inhibitory promiscuity	-	0.8898	88.98%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6495	64.95%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.8765	87.65%
Skin irritation	-	0.8992	89.92%
Skin corrosion	-	0.9738	97.38%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4485	44.85%
Micronuclear	-	0.7941	79.41%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.9455	94.55%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.6303	63.03%
Acute Oral Toxicity (c)	IV	0.6266	62.66%
Estrogen receptor binding	-	0.6517	65.17%
Androgen receptor binding	-	0.5148	51.48%
Thyroid receptor binding	+	0.6371	63.71%
Glucocorticoid receptor binding	-	0.7215	72.15%
Aromatase binding	+	0.7429	74.29%
PPAR gamma	+	0.5846	58.46%
Honey bee toxicity	-	0.6107	61.07%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.8800	88.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.15%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.35%	95.93%
CHEMBL3589	P55263	Adenosine kinase	86.18%	98.05%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.61%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.48%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162989444
• LOTUS: LTS0116400
• wikiData: Q104984421