1-O-methylglucopyranoside - Compound Card

1-O-methylglucopyranoside

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1-O-methylglucopyranoside

Structure
Zoomed Structure
  • Family: Plantae - Mimosaceae
  • Kingdom: Plantae
  • Class: Sugar
    • Subclass: Monosaccharide
Canonical Smiles COC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7?/m1/s1
InChIKey HOVAGTYPODGVJG-WLDMJGECSA-N
Formula C7H14O6
HBA 6
HBD 4
MW 194.18
Rotatable Bonds 2
TPSA 99.38
LogP -2.57
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 13
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 194.08
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Entada rheedei Leguminosae/Fabaceae Plantae 204974
2 Entada rheedei Mimosaceae Plantae 204974

Showing of synonyms

  • Nzowa LK, Teponno RB, et al. (2013). Two new tryptophan derivatives from the seed kernels of Entada rheedei: effects on cell viability and HIV infectivity.. Fitoterapia,2013, 87, 37-42. [View] [PubMed]
Pubchem: 3036743
Chebi: 37657
Nmrshiftdb2: 70072337
CPRiL: 4715
Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 194.18 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.28
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.640
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)
0.310
Plasma Protein Binding
27.86
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
1.880
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.510
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
2.130
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.850
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
-1.980
Rat (Acute)
1.150
Rat (Chronic Oral)
2.770
Fathead Minnow
1.160
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
329.800
Hydration Free Energy
-22.720
Log(D) at pH=7.4
-2.000
Log(P)
-2.2
Log S
0.21
Log(Vapor Pressure)
-10.08
Melting Point
139.56
pKa Acid
8.62
pKa Basic
3.74
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Laminarinase Q9WXN1 Q9WXN1_THEMA Thermotoga maritima 3 0.8105
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8005
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7851
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.7689
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7661
Putative b-glycan phosphorylase Q21MB1 Q21MB1_SACD2 Saccharophagus degradans 4 0.7654
Glycogenin-1 P46976 GLYG_HUMAN Homo sapiens 3 0.7349
Lactose operon repressor P03023 LACI_ECOLI Escherichia coli 3 0.7126

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