1-methoxy-beta-L-glucopyranoside - Compound Card

1-methoxy-beta-L-glucopyranoside

Select a section from the left sidebar

1-methoxy-beta-L-glucopyranoside

Structure
Zoomed Structure
  • Family: Plantae - Apiaceae
  • Kingdom: Plantae
  • Class: Glycoside
    • Subclass: Glucose Derivative
Canonical Smiles CO[C@H]1O[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-/m0/s1
InChIKey HOVAGTYPODGVJG-ZYNSJIGGSA-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 Ferula sinaica Apiaceae Plantae 1514050

Showing of synonyms

  • Ahmed AA, Hegazy MEF, et al. (2007). Ferulsinaic acid, a sesquiterpene coumarin with a rare carbon skeleton from Ferula species. Phytochemistry,2007,68(5),680-686. [View]
Pubchem: 6997328
Nmrshiftdb2: 70129134

No compound-protein relationship available.

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 194.18 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.29
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
29.25
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
1.870
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.620
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
3.830
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
-2.800
Rat (Acute)
1.150
Rat (Chronic Oral)
2.760
Fathead Minnow
1.230
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
331.250
Hydration Free Energy
-22.780
Log(D) at pH=7.4
-1.960
Log(P)
-2.24
Log S
0.2
Log(Vapor Pressure)
-10.22
Melting Point
136.46
pKa Acid
8.63
pKa Basic
3.89
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 0.8823
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8823
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8489
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8489
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.8230
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.8230
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8053
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8053
Putative b-glycan phosphorylase Q21MB1 Q21MB1_SACD2 Saccharophagus degradans 4 0.7237
Putative b-glycan phosphorylase Q21MB1 Q21MB1_SACD2 Saccharophagus degradans 4 0.7237

Download SDF