Natural Product: ENC003820

NPs Basic Information

Download MOL File
Name
Glucopiericidinol A3
Molecular Formula C37H57NO14
IUPAC Name*
2,3-dimethoxy-5-methyl-6-[(9R,10R)-3,7,9,11-tetramethyl-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
CC=C(C)[C@@H]([C@H](C)C=C(C)C=CCC(=CCC1=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/C37H57NO14/c1-9-20(4)33(21(5)15-19(3)12-10-11-18(2)13-14-23-22(6)26(40)34(47-7)35(38-23)48-8)52-37-32(46)30(44)28(42)25(51-37)17-49-36-31(45)29(43)27(41)24(16-39)50-36/h9-10,12-13,15,21,24-25,27-33,36-37,39,41-46H,11,14,16-17H2,1-8H3,(H,38,40)/t21-,24-,25-,27+,28-,29+,30+,31-,32-,33+,36+,37+/m1/s1
InChIKey
ONDJAWAPNLRFQC-KJUBBQSVSA-N
Synonyms
Glucopiericidinol A3
CAS NA
PubChem CID 139589534
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Terpene glycosides
          • Direct Parent: Terpene 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: 739.8 ALogp: 2.4
HBD: 8 HBA: 15
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 226.0 Aromatic Rings: 3
Heavy Atoms: 52 QED Weighted: 0.088

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.739 MDCK Permeability: 0.00002490
Pgp-inhibitor: 0.968 Pgp-substrate: 0.999
Human Intestinal Absorption (HIA): 0.878 20% Bioavailability (F20%): 0.055
30% Bioavailability (F30%): 0.899

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.022 Plasma Protein Binding (PPB): 69.08%
Volume Distribution (VD): 0.855 Fu: 9.37%

ADMET: Metabolism

CYP1A2-inhibitor: 0.007 CYP1A2-substrate: 0.199
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.44
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.046
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.151
CYP3A4-inhibitor: 0.094 CYP3A4-substrate: 0.174

ADMET: Excretion

Clearance (CL): 1.05 Half-life (T1/2): 0.824

ADMET: Toxicity

hERG Blockers: 0.093 Human Hepatotoxicity (H-HT): 0.756
Drug-inuced Liver Injury (DILI): 0.041 AMES Toxicity: 0.114
Rat Oral Acute Toxicity: 0.017 Maximum Recommended Daily Dose: 0.112
Skin Sensitization: 0.871 Carcinogencity: 0.021
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.021
*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
ENC003819 0.866 D0TC7C 0.335
ENC004854 0.806 D0I9HF 0.323
ENC002660 0.786 D0A8RX 0.312
ENC004855 0.518 D0Y3MO 0.286
ENC001847 0.517 D0YV1Q 0.281
ENC002949 0.331 D0P2IT 0.274
ENC002950 0.331 D07QQD 0.271
ENC003397 0.324 D07BSE 0.259
ENC002269 0.315 D04MRG 0.258
ENC001546 0.311 D04NDM 0.252
*Note: the compound similarity was calculated by RDKIT.