Natural Product: ENC003819

NPs Basic Information

Download MOL File
Name
7-demethyl-glucopiericidin A
Molecular Formula C36H55NO14
IUPAC Name*
2,3-dimethoxy-5-methyl-6-[(2E,5E,7E,9R,10R,11E)-3,9,11-trimethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxytrideca-2,5,7,11-tetraenyl]-1H-pyridin-4-one
SMILES
C/C=C(\C)/[C@@H]([C@H](C)/C=C/C=C/C/C(=C/CC1=C(C(=O)C(=C(N1)OC)OC)C)/C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O
InChI
InChI=1S/C36H55NO14/c1-8-19(3)32(20(4)13-11-9-10-12-18(2)14-15-22-21(5)25(39)33(46-6)34(37-22)47-7)51-36-31(45)29(43)27(41)24(50-36)17-48-35-30(44)28(42)26(40)23(16-38)49-35/h8-11,13-14,20,23-24,26-32,35-36,38,40-45H,12,15-17H2,1-7H3,(H,37,39)/b10-9+,13-11+,18-14+,19-8+/t20-,23-,24-,26+,27-,28+,29+,30-,31-,32+,35+,36+/m1/s1
InChIKey
PZMGFIZMGVGUAT-PESLJEEUSA-N
Synonyms
7-demethyl-glucopiericidin A
CAS NA
PubChem CID 139589533
ChEMBL ID NA
*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: 725.8 ALogp: 1.7
HBD: 8 HBA: 15
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 226.0 Aromatic Rings: 3
Heavy Atoms: 51 QED Weighted: 0.087

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.669 MDCK Permeability: 0.00005330
Pgp-inhibitor: 0.009 Pgp-substrate: 0.999
Human Intestinal Absorption (HIA): 0.846 20% Bioavailability (F20%): 0.019
30% Bioavailability (F30%): 0.957

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.098 Plasma Protein Binding (PPB): 88.57%
Volume Distribution (VD): 0.576 Fu: 8.53%

ADMET: Metabolism

CYP1A2-inhibitor: 0.01 CYP1A2-substrate: 0.122
CYP2C19-inhibitor: 0.022 CYP2C19-substrate: 0.471
CYP2C9-inhibitor: 0.003 CYP2C9-substrate: 0.127
CYP2D6-inhibitor: 0.024 CYP2D6-substrate: 0.234
CYP3A4-inhibitor: 0.047 CYP3A4-substrate: 0.129

ADMET: Excretion

Clearance (CL): 0.824 Half-life (T1/2): 0.645

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.333
Drug-inuced Liver Injury (DILI): 0.699 AMES Toxicity: 0.273
Rat Oral Acute Toxicity: 0.006 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.716 Carcinogencity: 0.01
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.017
*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
ENC003820 0.866 D0TC7C 0.338
ENC004854 0.695 D0I9HF 0.326
ENC002660 0.664 D0A8RX 0.315
ENC004855 0.462 D0Y3MO 0.289
ENC001847 0.425 D0YV1Q 0.284
ENC002950 0.328 D0P2IT 0.276
ENC002949 0.328 D07QQD 0.264
ENC003397 0.320 D04MRG 0.260
ENC001546 0.314 D07BSE 0.256
ENC002269 0.312 D04NDM 0.255
*Note: the compound similarity was calculated by RDKIT.