5-O-methyl-D-gluconic acid dimethylamide - Compound Card

5-O-methyl-D-gluconic acid dimethylamide

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5-O-methyl-D-gluconic acid dimethylamide

Structure
Zoomed Structure
  • Family: Apidae
  • Kingdom: Animalia
  • Class: Aromatic Acid
Canonical Smiles OCC(C(C(C(C(=O)N(C)C)O)O)O)OC
InChI InChI=1S/C9H19NO6/c1-10(2)9(15)8(14)7(13)6(12)5(4-11)16-3/h5-8,11-14H,4H2,1-3H3
InChIKey NEKGNGUPHCHTGI-UHFFFAOYSA-N
Formula C9H19NO6
HBA 6
HBD 4
MW 237.25
Rotatable Bonds 6
TPSA 110.46
LogP -2.84
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 16
Formal Charge 0
Fraction CSP3 0.89
Exact Mass 237.12
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Apis species Apidae Animalia 7459

Showing of synonyms

  • Boutabet K, Kebsa W, et al. (2011). Polyphenolic fraction of Algerian propolis protects rat kidney against acute oxidative stress induced by doxorubicin. Indian Journal of Nephrology,2011,21(2),101-106. [View] [PubMed]
Pubchem: 542382
Nmrshiftdb2: 80005017

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.17
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-4.200
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.4

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.170
Plasma Protein Binding
-0.42
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
3.500
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-0.610
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.650
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.450
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
0.030
Rat (Acute)
1.600
Rat (Chronic Oral)
2.750
Fathead Minnow
1.360
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
378.620
Hydration Free Energy
-21.860
Log(D) at pH=7.4
-2.440
Log(P)
-2.74
Log S
0.05
Log(Vapor Pressure)
-10.79
Melting Point
127.36
pKa Acid
7.09
pKa Basic
6.53
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9322
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9322
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.9129
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.9129
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8834
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8834
Glycogenin-1 P46976 GLYG_HUMAN Homo sapiens 3 0.8752
Glycogenin-1 P46976 GLYG_HUMAN Homo sapiens 3 0.8752
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8725
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8725
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.8653
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.8653
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.8637
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.8637
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.8501
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.8501
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8428
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8428
Beta-glucosidase 1A Q25BW5 BGL1A_PHACH Phanerodontia chrysosporium 3 0.8426
Beta-glucosidase 1A Q25BW5 BGL1A_PHACH Phanerodontia chrysosporium 3 0.8426
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8342
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8342
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 3 0.8167
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 3 0.8167
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8150
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8150
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.7963
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.7963
Glycogen synthase P0A6U8 GLGA_ECOLI Escherichia coli 3 0.7878
Glycogen synthase P0A6U8 GLGA_ECOLI Escherichia coli 3 0.7878
Lactose operon repressor P03023 LACI_ECOLI Escherichia coli 3 0.7728
Lactose operon repressor P03023 LACI_ECOLI Escherichia coli 3 0.7728
Ascorbate-specific PTS system EIIC component P39301 ULAA_ECOLI Escherichia coli 3 0.7590
Ascorbate-specific PTS system EIIC component P39301 ULAA_ECOLI Escherichia coli 3 0.7590
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 4 0.7498
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 4 0.7498
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7451
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7451
Matrix metalloproteinase-9 P14780 MMP9_HUMAN Homo sapiens 4 0.7407
Matrix metalloproteinase-9 P14780 MMP9_HUMAN Homo sapiens 4 0.7407
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 4 0.7385
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 4 0.7385
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 4 0.7278
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 4 0.7278
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7277
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7277
Regucalcin Q64374 RGN_MOUSE Mus musculus 3 0.7177
Regucalcin Q64374 RGN_MOUSE Mus musculus 3 0.7177
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 4 0.7155
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 4 0.7155
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 4 0.7148
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 4 0.7148
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7065
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7065
Actin, alpha skeletal muscle P68134 ACTS_MOUSE Mus musculus 4 0.7054
Actin, alpha skeletal muscle P68134 ACTS_MOUSE Mus musculus 4 0.7054
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.7014
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.7014

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