Glc(b1-6)b-Glc1Me

Details

• Internal ID: 4cf57cf5-b732-4613-8d9d-8b3bcff73f29
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES (Canonical): COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O
• SMILES (Isomeric): CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
• InChI: InChI=1S/C13H24O11/c1-21-12-10(19)9(18)7(16)5(24-12)3-22-13-11(20)8(17)6(15)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10-,11-,12-,13-/m1/s1
• InChI Key: ZQPVHVKWCGZNDW-NVYKSAHZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₄O₁₁
• Molecular Weight: 356.32 g/mol
• Exact Mass: 356.13186158 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: -4.20
• Atomic LogP (AlogP): -4.74
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9646	96.46%
Caco-2	-	0.8885	88.85%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6930	69.30%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9190	91.90%
OATP1B3 inhibitior	+	0.9686	96.86%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9354	93.54%
P-glycoprotein inhibitior	-	0.9068	90.68%
P-glycoprotein substrate	-	0.9713	97.13%
CYP3A4 substrate	-	0.5428	54.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8378	83.78%
CYP3A4 inhibition	-	0.9727	97.27%
CYP2C9 inhibition	-	0.9381	93.81%
CYP2C19 inhibition	-	0.9144	91.44%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.9587	95.87%
CYP2C8 inhibition	-	0.9084	90.84%
CYP inhibitory promiscuity	-	0.8830	88.30%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6470	64.70%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9630	96.30%
Skin irritation	-	0.8938	89.38%
Skin corrosion	-	0.9703	97.03%
Ames mutagenesis	-	0.8854	88.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6902	69.02%
Micronuclear	-	0.7841	78.41%
Hepatotoxicity	-	0.7574	75.74%
skin sensitisation	-	0.9498	94.98%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.4566	45.66%
Acute Oral Toxicity (c)	III	0.4800	48.00%
Estrogen receptor binding	-	0.6923	69.23%
Androgen receptor binding	-	0.7767	77.67%
Thyroid receptor binding	+	0.7320	73.20%
Glucocorticoid receptor binding	-	0.7087	70.87%
Aromatase binding	+	0.7258	72.58%
PPAR gamma	+	0.5284	52.84%
Honey bee toxicity	-	0.8423	84.23%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.9347	93.47%

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	95.23%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.13%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	86.06%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.00%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	80.55%	94.73%

Plants that contains it

• Gardenia jasminoides

Cross-Links

• PubChem: 13093581
• LOTUS: LTS0000931
• wikiData: Q104391024