Natural Product: ENC000851

NPs Basic Information

Download MOL File
Name
Butyl beta-D-glucopyranoside
Molecular Formula C10H20O6
IUPAC Name*
(2R,3R,4S,5S,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES
CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3/t6-,7-,8+,9-,10-/m1/s1
InChIKey
BZANQLIRVMZFOS-HOTMZDKISA-N
Synonyms
Butyl beta-D-glucopyranoside; 5391-18-4; Butyl b-D-glucopyranoside; Beta-D-Glucopyranoside, Butyl; Butyl .beta.-D-glucopyranoside; (2R,3R,4S,5S,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol; BUTYL-BETA-D-GLUCOPYRANOSIDE; 20TBL42142; butyl glucoside; .beta.-D-Glucopyranoside, butyl; EINECS 226-387-8; n-butyl beta-D-glucopyranoside; BUTYL GLUCOSIDE [INCI]; SCHEMBL2447680; CHEMBL3326716; UNII-20TBL42142; DTXSID801021370; AMY41625; ZINC5821543; N-BUTYL-.BETA.-D-GLUCOPYRANOSIDE; BS-28551; BUTYL .BETA.-D-GLUCOPYRANOSIDE, (-)-; 391B184; W-203031; Q27894788; (2R,3R,4S,5S,6R)-2-butoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
CAS 5391-18-4
PubChem CID 111068
ChEMBL ID CHEMBL3326716
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acyl glycosides
          • Direct Parent: Fatty acyl glycosides of

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 236.26 ALogp: -0.9
HBD: 4 HBA: 6
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 99.4 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.464

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.152 MDCK Permeability: 0.00022704
Pgp-inhibitor: 0.003 Pgp-substrate: 0.055
Human Intestinal Absorption (HIA): 0.879 20% Bioavailability (F20%): 0.042
30% Bioavailability (F30%): 0.458

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.259 Plasma Protein Binding (PPB): 24.77%
Volume Distribution (VD): 0.59 Fu: 61.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.025 CYP1A2-substrate: 0.106
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.589
CYP2C9-inhibitor: 0.002 CYP2C9-substrate: 0.081
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.097
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.04

ADMET: Excretion

Clearance (CL): 2.332 Half-life (T1/2): 0.828

ADMET: Toxicity

hERG Blockers: 0.086 Human Hepatotoxicity (H-HT): 0.039
Drug-inuced Liver Injury (DILI): 0.035 AMES Toxicity: 0.313
Rat Oral Acute Toxicity: 0.049 Maximum Recommended Daily Dose: 0.002
Skin Sensitization: 0.339 Carcinogencity: 0.059
Eye Corrosion: 0.034 Eye Irritation: 0.858
Respiratory Toxicity: 0.031
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001062 0.739 D0H3KI 0.510
ENC003068 0.739 D07NSU 0.451
ENC005608 0.547 D0H2RI 0.451
ENC000661 0.510 D06BQU 0.441
ENC003363 0.491 D0T5BC 0.419
ENC004773 0.446 D05ZYM 0.414
ENC002431 0.443 D0HR8Z 0.407
ENC004291 0.435 D0Z4EI 0.385
ENC004787 0.434 D0I8RR 0.364
ENC003628 0.420 D0S0NK 0.343
*Note: the compound similarity was calculated by RDKIT.