Natural Product: ENC003576

NPs Basic Information

Download MOL File
Name
Pullularin F
Molecular Formula C38H52N4O9
IUPAC Name*
(2S)-2-[[(2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-(2-hydroxy-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]-methylamino]-3-methylpentanoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC=C(C)C)C(=O)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)C(CC3=CC=CC=C3)O
InChI
InChI=1S/C38H52N4O9/c1-6-25(4)33(35(46)39-29(38(49)50)21-27-14-16-28(17-15-27)51-20-18-24(2)3)41(5)36(47)30(23-43)40-34(45)31-13-10-19-42(31)37(48)32(44)22-26-11-8-7-9-12-26/h7-9,11-12,14-18,25,29-33,43-44H,6,10,13,19-23H2,1-5H3,(H,39,46)(H,40,45)(H,49,50)/t25-,29-,30-,31-,32?,33-/m0/s1
InChIKey
HGRKCBGERCWAPT-AJLYFVEGSA-N
Synonyms
Pullularin F
CAS NA
PubChem CID 139583147
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Peptides

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 708.8 ALogp: 3.9
HBD: 5 HBA: 9
Rotatable Bonds: 18 Lipinski's rule of five: Rejected
Polar Surface Area: 186.0 Aromatic Rings: 3
Heavy Atoms: 51 QED Weighted: 0.145

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.135 MDCK Permeability: 0.00006770
Pgp-inhibitor: 0.007 Pgp-substrate: 0.935
Human Intestinal Absorption (HIA): 0.953 20% Bioavailability (F20%): 0.464
30% Bioavailability (F30%): 0.974

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.031 Plasma Protein Binding (PPB): 89.46%
Volume Distribution (VD): 0.232 Fu: 6.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.005 CYP1A2-substrate: 0.035
CYP2C19-inhibitor: 0.074 CYP2C19-substrate: 0.081
CYP2C9-inhibitor: 0.135 CYP2C9-substrate: 0.874
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.171
CYP3A4-inhibitor: 0.211 CYP3A4-substrate: 0.119

ADMET: Excretion

Clearance (CL): 3.345 Half-life (T1/2): 0.816

ADMET: Toxicity

hERG Blockers: 0.038 Human Hepatotoxicity (H-HT): 0.972
Drug-inuced Liver Injury (DILI): 0.917 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.798 Maximum Recommended Daily Dose: 0.178
Skin Sensitization: 0.037 Carcinogencity: 0.031
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.015
*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.