Natural Product: ENC004803

NPs Basic Information

Download MOL File
Name
ergosterol-3-O-β-D-glucopyranoside
Molecular Formula C34H54O6
IUPAC Name*
2-[[17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES
CC(C)C(C)C=CC(C)C1CCC2C3=CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC21C
InChI
InChI=1S/C34H54O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-10,19-21,23,25-32,35-38H,11-18H2,1-6H3/b8-7+/t20-,21+,23-,25+,26?,27?,28?,29?,30?,31?,32?,33-,34+/m0/s1
InChIKey
MKZPNGBJJJZJMI-USHFEQKUSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Steroids and steroid deri
        • Subclass: Steroidal glycosides
          • Direct Parent: Steroidal 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: 558.8 ALogp: 5.2
HBD: 4 HBA: 6
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 99.4 Aromatic Rings: 5
Heavy Atoms: 40 QED Weighted: 0.31

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.797 MDCK Permeability: 0.00005120
Pgp-inhibitor: 0.908 Pgp-substrate: 0.036
Human Intestinal Absorption (HIA): 0.167 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.273

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.223 Plasma Protein Binding (PPB): 99.63%
Volume Distribution (VD): 1.925 Fu: 2.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.002 CYP1A2-substrate: 0.134
CYP2C19-inhibitor: 0.005 CYP2C19-substrate: 0.948
CYP2C9-inhibitor: 0.016 CYP2C9-substrate: 0.081
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.156
CYP3A4-inhibitor: 0.088 CYP3A4-substrate: 0.844

ADMET: Excretion

Clearance (CL): 1.128 Half-life (T1/2): 0.044

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.019
Drug-inuced Liver Injury (DILI): 0.016 AMES Toxicity: 0.114
Rat Oral Acute Toxicity: 0.557 Maximum Recommended Daily Dose: 0.436
Skin Sensitization: 0.034 Carcinogencity: 0.063
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.918
*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
ENC005707 0.667 D0G8OC 0.407
ENC001092 0.667 D0G5CF 0.391
ENC004738 0.667 D06JPB 0.377
ENC001889 0.652 D04RYU 0.348
ENC005258 0.638 D0Y7LD 0.331
ENC005238 0.595 D0M2QH 0.329
ENC001769 0.559 D0S0NK 0.325
ENC002892 0.540 D0N1TP 0.324
ENC005270 0.536 D07ORO 0.322
ENC001984 0.516 D01QUS 0.313
*Note: the compound similarity was calculated by RDKIT.