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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.