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Methyl-alpha-D-fructofuranoside
- Family: Plantae - Solanaceae
- Kingdom: Plantae
- Class: Glycoside
| Canonical Smiles | OCC1C[C@]([C@@H]([C@@H]1O)O)(OC)CO |
|---|---|
| InChI | InChI=1S/C8H16O5/c1-13-8(4-10)2-5(3-9)6(11)7(8)12/h5-7,9-12H,2-4H2,1H3/t5?,6-,7-,8+/m1/s1 |
| InChIKey | ZRCCKZGVBYYUMW-IDWMTUBTSA-N |
| Formula | C8H16O5 |
| HBA | 5 |
| HBD | 4 |
| MW | 192.21 |
| Rotatable Bonds | 3 |
| TPSA | 90.15 |
| LogP | -1.9 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 192.1 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Lycium schweinfurthii | Solanaceae | Plantae | 416539 |
Showing of synonyms
Methyl-alpha-D-fructofuranoside
.beta.-D-Fructofuranoside, methyl
Beta-D-Fructofuranoside, methyl
13403-14-0
Methyl beta-D-fructofuranoside
Methylfructoside
Methyl b-D-fructofuranoside
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)-2-methoxyoxolane-3,4-diol
Methyl beta-D-fructoside
(2R,3S,4S,5R)-2,5-Bis(hydroxymethyl)-2-methoxytetrahydrofuran-3,4-diol
Methyl-beta-D-fructoside
Methylfructosid
Methylbeta-D-fructofuranoside
Methyl-fructoside
Methyl -D-fructoside
Methyl |A-D-fructoside
Beta-Methylfructofuranoside
YL8QCC7B5S
Methyl hex-2-ulofuranoside
CHEMBL500884
SCHEMBL8817452
DTXSID80928394
2-O-Methyl-beta-D-fructofuranose
AKOS022184584
MM15655
FS-10311
DB-334727
CS-0023775
2-O-Methyl--D-fructofuranose
Methyl fructofuranoside
CPRiL:
255421
SMILES: C1CCCC1
Level: 0
Mol. Weight: 192.21 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.22
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.55
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.99
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.35
- Plasma Protein Binding
- 24.09
- 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
- 1.58
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.1
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.68
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.19
- 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
- -2.1
- Rat (Acute)
- 1.29
- Rat (Chronic Oral)
- 2.71
- Fathead Minnow
- 1.31
- 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
- 350.22
- Hydration Free Energy
- -19.65
- Log(D) at pH=7.4
- -1.89
- Log(P)
- -1.84
- Log S
- -
- Log(Vapor Pressure)
- -8.24
- Melting Point
- 126.99
- pKa Acid
- 9.11
- pKa Basic
- 5.36
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.9129 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.8856 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.8773 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8770 |
| Laminarinase | Q9WXN1 | Q9WXN1_THEMA | Thermotoga maritima | 3 | 0.8433 |
| Gag-Pol polyprotein | P0C6F2 | POL_HV1LW | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.8339 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.8297 |
| Lactose operon repressor | P03023 | LACI_ECOLI | Escherichia coli | 3 | 0.8220 |
| Glucosidase II subunit alpha | Q9STC1 | Q9STC1_GRALE | Gracilariopsis lemaneiformis | 3 | 0.7669 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.7397 |
| 4-alpha-glucanotransferase | O87172 | MALQ_THETH | Thermus thermophilus | 3 | 0.7390 |
| Gibberellin receptor GID1 | Q6L545 | GID1_ORYSJ | Oryza sativa subsp. japonica | 3 | 0.7279 |
| Beta-glucosidase A | Q08638 | BGLA_THEMA | Thermotoga maritima | 3 | 0.7235 |
| Beta-glucosidase 1A | Q25BW5 | BGL1A_PHACH | Phanerodontia chrysosporium | 3 | 0.7207 |
| 2-aminohexano-6-lactam racemase | Q7M181 | ACLR_ACHOB | Achromobacter obae | 3 | 0.7171 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7045 |