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Alpha-D-glucopyranose pentaacetate
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
- Class: Carbohydrate
| Canonical Smiles | CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
|---|---|
| InChI | InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3 |
| InChIKey | LPTITAGPBXDDGR-UHFFFAOYSA-N |
| Formula | C16H22O11 |
| HBA | 11 |
| HBD | 0 |
| MW | 390.34 |
| Rotatable Bonds | 6 |
| TPSA | 140.73 |
| LogP | -0.37 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.69 |
| Exact Mass | 390.12 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
Showing of synonyms
Alpha-D-glucopyranose pentaacetate
1,2,3,4,6-Penta-O-acetyl-beta-D-glucose
Beta-D-Glucose-1-C-d pentaacetate
1192012-92-2
A-D-Glucose pentaacetate
73485-90-2
Glucopyranose, .alpha.-D-
[3,4,5,6-tetrakis(acetyloxy)oxan-2-yl]methyl acetate
.alpha.-D-Glucopyranose pentaacetate
PENTA-O-ACETYL-A-L-IDOPYRANOSE
16299-15-3
A-L-Idose pentaacetate
19186-39-1
.beta.-D-Galactose pentaacetate
1,2,3,4,6-Penta-O-acetyl-alpha,beta-D-Mannopyranoside
Pentaacetate alpha-L-Idopyranose
Alpha-D(+)-Glucose pentaacetate
Alpha-D-Mannopyranose pentaacetate
.beta.-D-Glucopyranose pentaacetate
.beta.-D-Mannopyranose, pentaacetate
MFCD00064081
MFCD05864874
.beta.-D-Galactopyranose pentaacetate
ALPHA-L-IDOPYRANOSE PENTAACETATE
Glucopyranose, pentaacetate, .alpha.-D-
144071-49-8
1,2,3,4,6-Penta-O-acetylhexopyranose #
1,2,3,4,6-penta-O-acetyl-beta-D-galactose
Dextro-glucose pentaacetate
1,2,3,4,6-Penta-O-acetyl-a-D-talopyranose
Glucopyranose, .beta.-D-
Mannopyranose, .beta.-D-
Dl-altropyranose pentaacetate
Mannopyranose, .alpha.-D-
Acetyl 2,3,4,6-tetra-O-acetyl-.beta.-D-glucopyranoside
SCHEMBL278810
D-Glucose pentaacetate
Glucopyranose pentaacetate
Glucose pentaacetate
NSC1353
NSC9290
.beta.-D-Mannopyranose pentaacetate
BCP31721
BCP31722
BCP31733
NSC-1353
NSC51251
.alpha.-D-Mannopyranose pentaacetate
NSC-51251
NSC119334
NSC119335
NSC214078
NSC231827
STL480746
.alpha.-D-Mannopyranose, pentaacetate
AKOS015966669
MP04747
NSC-119334
NSC-231827
SB48828
6-(Acetoxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl (3R,4R,5R,6R)-Tetraacetate
1,2,3,4,6-Penta-O-acetylhexopyranose
AS-15391
BP-24062
BP-30236
BP-30243
BP-30260
MP146383
SY011701
SY011702
SY018921
SY067269
SY067795
SY249812
SY356450
DB-053622
DB-053623
DB-055768
EN300-297427
1,3,4,6-Penta-O-acetyl-.beta.-D-glucopyranose
A825613
(3,4,5,6-tetraacetyloxyoxan-2-yl)methyl ethanoate
[3,4,5,6-tetrakis(acetyloxy)oxan-2-yl]methylacetate
Acetic acid (3,4,5,6-tetraacetyloxy-2-oxanyl)methyl ester
B2705-176975
A-D-Mannose pentaacetate
1,2,3,4,6-Penta-O-acetyl-a-D-mannopyranose
Acetic Acid 2,4,5-Triacetoxy-6-acetoxymethyltetrahydropyran-3-yl Ester
Pentaacetyl-alpha-D-glucose
Penta-O-acetyl-alpha-D-glucopyranose
Penta-O-acetyl-beta-D-glucopyranose
(c)micro-D-Glucose pentaacetate
Beta-Pentacetylglucose
1,2,3,4,6-Penta-O-acetyl-b-D-glucopyranose
CPRiL:
354395
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 390.34 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.93
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.48
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.39
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.19
- Plasma Protein Binding
- -12.73
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 10.83
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.43
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.18
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.53
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -0.55
- Rat (Acute)
- 1.66
- Rat (Chronic Oral)
- 2.0
- Fathead Minnow
- 4.09
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 347.76
- Hydration Free Energy
- -8.94
- Log(D) at pH=7.4
- 0.34
- Log(P)
- 0.7
- Log S
- -2.33
- Log(Vapor Pressure)
- -6.17
- Melting Point
- 65.79
- pKa Acid
- 6.45
- pKa Basic
- -1.78
No predicted protein targets found for this compound.