Natural Product: ENC004460

NPs Basic Information

Download MOL File
Name
(2S,5S)-5-[(2R,5S)-5-[(2R,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
Molecular Formula C25H43NO18
IUPAC Name*
(2S,5S)-5-[(2R,5S)-5-[(2R,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
SMILES
C[C@@H]1[C@H](C(C([C@H](O1)O[C@@H]2C(O[C@@H](C(C2O)O)O[C@@H]3C(O[C@@H](C(C3O)O)O)CO)CO)O)O)N[C@H]4C=C(C(C(C4O)O)O)CO
InChI
InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9?,10?,11-,12?,13?,14?,15?,16?,17?,18?,19?,20?,21-,22-,23+,24-,25-/m1/s1
InChIKey
XUFXOAAUWZOOIT-KBHVOTSXSA-N
Synonyms
acarbose; 56180-94-0
CAS 56180-94-0
PubChem CID 163284948
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbohydrates and carbohy
          • Direct Parent: Aminocyclitol glycosides

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: 645.6 ALogp: -8.5
HBD: 14 HBA: 19
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 321.0 Aromatic Rings: 4
Heavy Atoms: 44 QED Weighted: 0.083

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.349 MDCK Permeability: 0.00081118
Pgp-inhibitor: 0.001 Pgp-substrate: 0.941
Human Intestinal Absorption (HIA): 1 20% Bioavailability (F20%): 0.969
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.388 Plasma Protein Binding (PPB): 9.67%
Volume Distribution (VD): 0.117 Fu: 64.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0 CYP1A2-substrate: 0.002
CYP2C19-inhibitor: 0.004 CYP2C19-substrate: 0.047
CYP2C9-inhibitor: 0 CYP2C9-substrate: 0.045
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0.054
CYP3A4-inhibitor: 0.002 CYP3A4-substrate: 0

ADMET: Excretion

Clearance (CL): 0.65 Half-life (T1/2): 0.81

ADMET: Toxicity

hERG Blockers: 0.049 Human Hepatotoxicity (H-HT): 0.306
Drug-inuced Liver Injury (DILI): 0.984 AMES Toxicity: 0.106
Rat Oral Acute Toxicity: 0.022 Maximum Recommended Daily Dose: 0.006
Skin Sensitization: 0.01 Carcinogencity: 0.081
Eye Corrosion: 0.003 Eye Irritation: 0.004
Respiratory Toxicity: 0.159
*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
ENC0049112 0.593 D0AD5C 1.000
ENC002797 0.378 D0A8RX 0.562
ENC002180 0.370 D07BSE 0.469
ENC002950 0.353 D04NDM 0.435
ENC002655 0.345 D0YV1Q 0.401
ENC002245 0.343 D05JNI 0.400
ENC001894 0.338 D0P2IT 0.391
ENC001933 0.336 D04MRG 0.390
ENC001939 0.317 D0Y3MO 0.380
ENC001938 0.310 D07XBE 0.354
*Note: the compound similarity was calculated by RDKIT.