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Lyxopyranose tetraacetate
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
- Class: Carbohydrate
| Canonical Smiles | CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)OC(=O)C |
|---|---|
| InChI | InChI=1S/C13H18O9/c1-6(14)19-10-5-18-13(22-9(4)17)12(21-8(3)16)11(10)20-7(2)15/h10-13H,5H2,1-4H3 |
| InChIKey | MJOQJPYNENPSSS-UHFFFAOYSA-N |
| Formula | C13H18O9 |
| HBA | 9 |
| HBD | 0 |
| MW | 318.28 |
| Rotatable Bonds | 4 |
| TPSA | 114.43 |
| LogP | -0.3 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.69 |
| Exact Mass | 318.1 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
Showing of synonyms
Lyxopyranose tetraacetate
Lyxopyranose, tetraacetate
Alpha-D-Xylopyranose tetraacetate
3,4,5-tris(acetyloxy)oxan-2-yl acetate
1,2,3,4-Tetra-O-acetyl-L-xylopyranose
142130-89-0
1,2,3,4-Tetra-O-acetyl-L-lyxopyranose
1192027-90-9
(2S,3R,4R,5R)-Tetrahydro-2H-pyran-2,3,4,5-tetrayl tetraacetate
Xylopyranose, tetraacetate
1,2,3,4-tetra-O-acetyl-beta-L-xylopyranose
.beta.-D-Xylopyranose, tetraacetate
Tetra-O-acetyl-.beta.-D-xylopyranose
1,2,3,4-Tetra-O-acetylpentopyranose #
108646-05-5
4257-98-1
1,2,3,4-Tetra-O-acetyl-.beta.-D-xylopyranose
SCHEMBL570648
(2R,3S,4R,5R)-3,4,5-TRIS(ACETYLOXY)OXAN-2-YL ACETATE
MJOQJPYNENPSSS-UHFFFAOYSA-N
.beta.-D-Ribopyranose, tetraacetate
NSC116265
NSC116266
AKOS024307452
NSC-116265
NSC-116266
SB48580
DB-049601
DB-049602
1,3,4-Tetra-O-acetyl-.beta.-D-xylopyranose
EN300-717829
Pubchem:
41085
Cas:
142130-89-0
No compound-protein relationship available.
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 318.28 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.78
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.45
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.32
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.2
- Plasma Protein Binding
- -7.52
- 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
- 10.25
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.49
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.02
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.77
- 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
- 1.22
- Rat (Acute)
- 1.54
- Rat (Chronic Oral)
- 1.84
- Fathead Minnow
- 3.95
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 312.41
- Hydration Free Energy
- -9.32
- Log(D) at pH=7.4
- 0.35
- Log(P)
- 0.56
- Log S
- -1.8
- Log(Vapor Pressure)
- -4.75
- Melting Point
- 59.71
- pKa Acid
- 6.45
- pKa Basic
- -0.43
No predicted protein targets found for this compound.