Natural Product: ENC002672

NPs Basic Information

Download MOL File
Name
2-(21-Amino-3,20-dihydroxydocosan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Formula C28H57NO8
IUPAC Name*
2-(21-amino-3,20-dihydroxydocosan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES
CC(C(CCCCCCCCCCCCCCCCC(C(C)OC1C(C(C(C(O1)CO)O)O)O)O)O)N
InChI
InChI=1S/C28H57NO8/c1-20(29)22(31)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23(32)21(2)36-28-27(35)26(34)25(33)24(19-30)37-28/h20-28,30-35H,3-19,29H2,1-2H3
InChIKey
FZSYYVOKNJZJTF-UHFFFAOYSA-N
Synonyms
NCGC00347555-02!2-(21-amino-3,20-dihydroxydocosan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CAS NA
PubChem CID 45359385
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: 535.8 ALogp: 4.6
HBD: 7 HBA: 9
Rotatable Bonds: 22 Lipinski's rule of five: Rejected
Polar Surface Area: 166.0 Aromatic Rings: 1
Heavy Atoms: 37 QED Weighted: 0.103

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.471 MDCK Permeability: 0.00002670
Pgp-inhibitor: 0.041 Pgp-substrate: 0.064
Human Intestinal Absorption (HIA): 0.978 20% Bioavailability (F20%): 0.908
30% Bioavailability (F30%): 0.934

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.053 Plasma Protein Binding (PPB): 90.50%
Volume Distribution (VD): 0.685 Fu: 4.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.008 CYP1A2-substrate: 0.065
CYP2C19-inhibitor: 0.008 CYP2C19-substrate: 0.052
CYP2C9-inhibitor: 0.002 CYP2C9-substrate: 0.781
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.121
CYP3A4-inhibitor: 0.025 CYP3A4-substrate: 0.02

ADMET: Excretion

Clearance (CL): 2.119 Half-life (T1/2): 0.16

ADMET: Toxicity

hERG Blockers: 0.258 Human Hepatotoxicity (H-HT): 0.078
Drug-inuced Liver Injury (DILI): 0.02 AMES Toxicity: 0.212
Rat Oral Acute Toxicity: 0.048 Maximum Recommended Daily Dose: 0.009
Skin Sensitization: 0.326 Carcinogencity: 0.023
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.907
*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
ENC005852 0.664 D00STJ 0.412
ENC002194 0.468 D00AOJ 0.374
ENC002909 0.468 D07ILQ 0.339
ENC005817 0.468 D00FGR 0.331
ENC004781 0.462 D0T9TJ 0.325
ENC000666 0.459 D03JSJ 0.294
ENC003750 0.459 D0Z5SM 0.289
ENC004449 0.455 D0O1PH 0.282
ENC000789 0.450 D01NTX 0.281
ENC001124 0.446 D0P1RL 0.272
*Note: the compound similarity was calculated by RDKIT.