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Alpha-D-glucopyranosyl-O-(1→2)-beta-D-fructofuranoside
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
- Class: Glycoside
| Canonical Smiles | OC[C@@H]1O[C@@]([C@@H]([C@H]1O)O)(O)CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-3-12(20)10(19)7(16)5(2-14)23-12/h4-11,13-20H,1-3H2/t4-,5+,6-,7+,8+,9-,10-,11+,12+/m1/s1 |
| InChIKey | NMXLJRHBJVMYPD-RWEBVYQYSA-N |
| Formula | C12H22O11 |
| HBA | 11 |
| HBD | 8 |
| MW | 342.3 |
| Rotatable Bonds | 5 |
| TPSA | 189.53 |
| LogP | -5.4 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 342.12 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Angylocalyx oligophyllus | Leguminosae/Fabaceae | Plantae | 1295187 |
Showing of synonyms
Alpha-D-glucopyranosyl-O-(1→2)-beta-D-fructofuranoside
- Kweka Wakeu B, Talla R, et al. (2022). Phytochemical analysis of the stems of Angylocalyx oligophyllus (Baker) Baker f. (Fabaceae). Biochemical Systematics and Ecology, 2022, 101, 104382. [View]
No compound-protein relationship available.
SMILES: O1CCCC1COC2CCCCO2
Level: 1
Mol. Weight: 342.3 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 342.3 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 342.3 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.48
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.160
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.03
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.470
- Plasma Protein Binding
- 53.06
- 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
- 2.650
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.770
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 2.040
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.710
- 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
- -4.850
- Rat (Acute)
- 1.320
- Rat (Chronic Oral)
- 3.410
- Fathead Minnow
- 0.220
- 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
- 460.760
- Hydration Free Energy
- -21.020
- Log(D) at pH=7.4
- -2.720
- Log(P)
- -3.79
- Log S
- 0.06
- Log(Vapor Pressure)
- -18.37
- Melting Point
- 163.32
- pKa Acid
- 5.7
- pKa Basic
- 5.73