Benzaldehyde 4-O-beta-glucoside - Compound Card

Benzaldehyde 4-O-beta-glucoside

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Benzaldehyde 4-O-beta-glucoside

Structure
Zoomed Structure
  • Family: Plantae - Moringaceae
  • Kingdom: Plantae
  • Class: Phenolic
Canonical Smiles OCC1OC(Oc2ccc(cc2)C=O)C(C(C1O)O)O
InChI InChI=1S/C13H16O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2
InChIKey OLZAGZCCJJBKNZ-UHFFFAOYSA-N
Formula C13H16O7
HBA 7
HBD 4
MW 284.26
Rotatable Bonds 4
TPSA 116.45
LogP -1.32
Number Rings 2
Number Aromatic Rings 1
Heavy Atom Count 20
Formal Charge 0
Fraction CSP3 0.46
Exact Mass 284.09
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Moringa oleifera Moringaceae Plantae 3735

Showing of synonyms

  • Manguro LO, Lemmen P. (2007). Phenolics of Moringa oleifera leaves.. Natural Product Research,2007,21(1),56-68. [View] [PubMed]
Pubchem: 3303383
Nmrshiftdb2: 60033213
CPRiL: 64361
Structure

SMILES: c1ccccc1OC2CCCCO2

Level: 1

Mol. Weight: 284.26 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 284.26 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 284.26 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.14
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-4.42
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.63

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.46
Plasma Protein Binding
2.18
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
4.47
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.76
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.44
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.15
Micronucleos
Toxic
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
1.61
Rat (Acute)
1.9
Rat (Chronic Oral)
2.98
Fathead Minnow
3.66
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
393.96
Hydration Free Energy
-18.32
Log(D) at pH=7.4
-0.59
Log(P)
-0.93
Log S
-1.03
Log(Vapor Pressure)
-10.07
Melting Point
169.05
pKa Acid
6.5
pKa Basic
3.56
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.8393
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.8393
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8321
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8321
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.8197
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.8197
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.8083
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.8083
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.8078
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.8078
Pantothenate synthetase P9WIL5 PANC_MYCTU Mycobacterium tuberculosis 3 0.8042
Pantothenate synthetase P9WIL5 PANC_MYCTU Mycobacterium tuberculosis 3 0.8042
Adenosine kinase Q9TVW2 ADK_TOXGO Toxoplasma gondii 3 0.7926
Adenosine kinase Q9TVW2 ADK_TOXGO Toxoplasma gondii 3 0.7926
Serine/threonine-protein kinase RAD53 P22216 RAD53_YEAST Saccharomyces cerevisiae 4 0.7829
Serine/threonine-protein kinase RAD53 P22216 RAD53_YEAST Saccharomyces cerevisiae 4 0.7829
Beta-glucosidase 12 B8AVF0 BGL12_ORYSI Oryza sativa subsp. indica 3 0.7762
Beta-glucosidase 12 B8AVF0 BGL12_ORYSI Oryza sativa subsp. indica 3 0.7762
Purine nucleoside phosphorylase DeoD-type P0ABP9 DEOD_ECO57 Escherichia coli O157:H7 3 0.7755
Purine nucleoside phosphorylase DeoD-type P0ABP9 DEOD_ECO57 Escherichia coli O157:H7 3 0.7755
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7750
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7750
Adenosine 5'-monophosphoramidase HINT1 P80912 HINT1_RABIT Oryctolagus cuniculus 3 0.7746
Adenosine 5'-monophosphoramidase HINT1 P80912 HINT1_RABIT Oryctolagus cuniculus 3 0.7746
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7698
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7698
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7670
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.7670
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7670
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.7670
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7659
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7659
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7624
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7624
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7621
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7621
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7593
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7593
Laminarinase Q9WXN1 Q9WXN1_THEMA Thermotoga maritima 3 0.7575
Laminarinase Q9WXN1 Q9WXN1_THEMA Thermotoga maritima 3 0.7575
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7570
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7570
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7526
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7526
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.7448
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.7448
LIM domain kinase 1 P53667 LIMK1_HUMAN Homo sapiens 2 0.7445
LIM domain kinase 1 P53667 LIMK1_HUMAN Homo sapiens 2 0.7445
Ephrin type-A receptor 2 P29317 EPHA2_HUMAN Homo sapiens 3 0.7417
Ephrin type-A receptor 2 P29317 EPHA2_HUMAN Homo sapiens 3 0.7417
Aurora kinase A O14965 AURKA_HUMAN Homo sapiens 3 0.7415
Aurora kinase A O14965 AURKA_HUMAN Homo sapiens 3 0.7415
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7379
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7379
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7344
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7344
Purine nucleoside phosphorylase DeoD-type O34925 DEOD_BACSU Bacillus subtilis 3 0.7320
Purine nucleoside phosphorylase DeoD-type O34925 DEOD_BACSU Bacillus subtilis 3 0.7320
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 3 0.7297
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 3 0.7297
Type II methyltransferase M.TaqI P14385 MTTA_THEAQ Thermus aquaticus 3 0.7296
Type II methyltransferase M.TaqI P14385 MTTA_THEAQ Thermus aquaticus 3 0.7296
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 2 0.7289
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 2 0.7289
Geranyl diphosphate 2-C-methyltransferase D3KYU3 GPPMT_STRLS Streptomyces lasalocidi 3 0.7272
Geranyl diphosphate 2-C-methyltransferase D3KYU3 GPPMT_STRLS Streptomyces lasalocidi 3 0.7272
Galactoside O-acetyltransferase P07464 THGA_ECOLI Escherichia coli 4 0.7262
Galactoside O-acetyltransferase P07464 THGA_ECOLI Escherichia coli 4 0.7262
Lactoperoxidase P80025 PERL_BOVIN Bos taurus 3 0.7249
Lactoperoxidase P80025 PERL_BOVIN Bos taurus 3 0.7249
Proto-oncogene tyrosine-protein kinase receptor Ret P07949 RET_HUMAN Homo sapiens 3 0.7249
Proto-oncogene tyrosine-protein kinase receptor Ret P07949 RET_HUMAN Homo sapiens 3 0.7249
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 2 0.7242
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 2 0.7242
Pyridoxal kinase O00764 PDXK_HUMAN Homo sapiens 2 0.7242
Pyridoxal kinase O00764 PDXK_HUMAN Homo sapiens 2 0.7242
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 2 0.7233
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 2 0.7233
Sulfotransferase 1A1 P50225 ST1A1_HUMAN Homo sapiens 3 0.7221
Sulfotransferase 1A1 P50225 ST1A1_HUMAN Homo sapiens 3 0.7221
Metallo-beta-lactamase type 2 P26918 BLAB_AERHY Aeromonas hydrophila 2 0.7217
Metallo-beta-lactamase type 2 P26918 BLAB_AERHY Aeromonas hydrophila 2 0.7217
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 2 0.7215
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 2 0.7215
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7203
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7203
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7202
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7202
Aurora kinase A O14965 AURKA_HUMAN Homo sapiens 3 0.7193
Aurora kinase A O14965 AURKA_HUMAN Homo sapiens 3 0.7193
Phosphatidylinositol 5-phosphate 4-kinase type-2 beta P78356 PI42B_HUMAN Homo sapiens 3 0.7190
Phosphatidylinositol 5-phosphate 4-kinase type-2 beta P78356 PI42B_HUMAN Homo sapiens 3 0.7190
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.7177
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.7177
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 2 0.7176
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 2 0.7176
Ribosome-inactivating protein 3 P25891 RIP3_MAIZE Zea mays 2 0.7172
Ribosome-inactivating protein 3 P25891 RIP3_MAIZE Zea mays 2 0.7172
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7169
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7169
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 2 0.7165
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 2 0.7165
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7158
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7158
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7142
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7142
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 3 0.7137
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 3 0.7137
Purine nucleoside phosphorylase DeoD-type P0ABP9 DEOD_ECO57 Escherichia coli O157:H7 3 0.7136
Purine nucleoside phosphorylase DeoD-type P0ABP9 DEOD_ECO57 Escherichia coli O157:H7 3 0.7136
6-phosphogluconate dehydrogenase, decarboxylating P96789 6PGD_LACLM Lactococcus lactis subsp. cremoris 3 0.7135
6-phosphogluconate dehydrogenase, decarboxylating P96789 6PGD_LACLM Lactococcus lactis subsp. cremoris 3 0.7135
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 3 0.7133
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 3 0.7133
Pantothenate kinase P9WPA7 COAA_MYCTU Mycobacterium tuberculosis 3 0.7118
Pantothenate kinase P9WPA7 COAA_MYCTU Mycobacterium tuberculosis 3 0.7118
cAMP-dependent protein kinase type II-beta regulatory subunit P12369 KAP3_RAT Rattus norvegicus 3 0.7110
cAMP-dependent protein kinase type II-beta regulatory subunit P12369 KAP3_RAT Rattus norvegicus 3 0.7110
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 2 0.7106
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 2 0.7106
Ribonucleoside-diphosphate reductase large chain 1 P21524 RIR1_YEAST Saccharomyces cerevisiae 3 0.7088
Ribonucleoside-diphosphate reductase large chain 1 P21524 RIR1_YEAST Saccharomyces cerevisiae 3 0.7088
Retinal dehydrogenase 2 O94788 AL1A2_HUMAN Homo sapiens 3 0.7072
Retinal dehydrogenase 2 O94788 AL1A2_HUMAN Homo sapiens 3 0.7072
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7066
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7066
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7049
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7049
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7044
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7044
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7042
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7042
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7041
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7041
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.7030
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.7030
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.7011
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.7011
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7008
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7008
DNA adenine methylase P0AEE8 DMA_ECOLI Escherichia coli 4 0.7003
DNA adenine methylase P0AEE8 DMA_ECOLI Escherichia coli 4 0.7003

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