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Xylosucrose
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Glycoside
- Subclass: Disaccharide
| Canonical Smiles | OCC1O[C@@](C(C1O)O)(CO)OC1OCC(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C11H20O10/c12-1-5-7(16)9(18)11(3-13,20-5)21-10-8(17)6(15)4(14)2-19-10/h4-10,12-18H,1-3H2/t4?,5?,6?,7?,8?,9?,10?,11-/m0/s1 |
| InChIKey | DRYHSZUFKNRFCT-OZZCVZQFSA-N |
| Formula | C11H20O10 |
| HBA | 10 |
| HBD | 7 |
| MW | 312.27 |
| Rotatable Bonds | 4 |
| TPSA | 169.3 |
| LogP | -4.76 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 312.11 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Conyza pyrrhopappa | Asteraceae | Plantae | 72919 |
Showing of synonyms
Xylosucrose
Pubchem:
137796229
No compound-protein relationship available.
SMILES: O1CCCC1OC2CCCCO2
Level: 1
Mol. Weight: 312.27 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 312.27 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 312.27 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.33
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.82
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.11
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.42
- Plasma Protein Binding
- 17.03
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-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
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 2.74
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.69
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.91
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.03
- Micronucleos
- Safe
- 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
- -0.94
- Rat (Acute)
- 1.21
- Rat (Chronic Oral)
- 3.25
- Fathead Minnow
- 0.3
- 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
- 412.66
- Hydration Free Energy
- -21.1
- Log(D) at pH=7.4
- -2.48
- Log(P)
- -3.38
- Log S
- 0.13
- Log(Vapor Pressure)
- -14.57
- Melting Point
- 164.35
- pKa Acid
- 6.66
- pKa Basic
- 5.14
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8995 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7803 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 4 | 0.7355 |