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2,3,4,6-tetra-O-acetyl-1-O-acetyl-D-galactopyranoside
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
- Class: Carbohydrate
| Canonical Smiles | CC(=O)OC[C@H]1OC(OC(=O)C)[C@@H]([C@H]([C@H]1OC(=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/t12-,13+,14+,15-,16?/m1/s1 |
| InChIKey | LPTITAGPBXDDGR-RRMRAIHUSA-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
2,3,4,6-tetra-O-acetyl-1-O-acetyl-D-galactopyranoside
D-Galactopyranose, pentaacetate
[(2R,3S,4S,5R)-3,4,5,6-tetrakis(acetyloxy)oxan-2-yl]methyl acetate
((2R,3S,4S,5R)-3,4,5,6-tetrakis(acetyloxy)oxan-2-yl)methyl acetate
898-007-4
25878-60-8
(3R,4S,5S,6R)-6-(Acetoxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetraacetate
1,2,3,4,6-Penta-O-acetyl-D-galactopyranose
D-Galactose pentaacetate
D-galactopyranose pentaacetate
[(2R,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
Penta-O-acetyl-D-galactopyranose
MFCD00069794
SCHEMBL313755
AKOS015896386
HY-W102387
MP03541
(3R,4S,5S,6R)-6-(Acetoxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrayltetraacetate
AS-75510
1,2,3,4,6-penta-O-acetyl-galactopyranose
DB-097660
CS-0155029
D83373
EN300-7434815
1,2,3,4,6-penta-o-acetyl-alpha,beta-d-galactose
1,2,3,4,6-penta-O-acetyl alpha,beta-D-galactopyranose
Pubchem:
2729838
Cas:
25878-60-8
CPRiL:
414087
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 390.34 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.95
- 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
- -3.37
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.19
- Plasma Protein Binding
- 29.35
- 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
- 10.8
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.3
- 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
- 7.48
- 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
- -2.68
- Rat (Acute)
- 1.73
- Rat (Chronic Oral)
- 2.0
- Fathead Minnow
- 3.93
- 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
- 354.73
- Hydration Free Energy
- -8.92
- Log(D) at pH=7.4
- 0.2
- Log(P)
- 0.49
- Log S
- -2.38
- Log(Vapor Pressure)
- -6.72
- Melting Point
- 85.19
- pKa Acid
- 6.61
- pKa Basic
- -1.8
No predicted protein targets found for this compound.