Natural Product: ENC002717

NPs Basic Information

Download MOL File
Name
Variecolorin O
Molecular Formula C19H21N3O3
IUPAC Name*
(6Z)-3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
SMILES
CC1(C(=O)N/C(=C\C2=C(NC3=CC=CC=C32)C(C)(C)C=C)/C(=O)N1)O
InChI
InChI=1S/C19H21N3O3/c1-5-18(2,3)15-12(11-8-6-7-9-13(11)20-15)10-14-16(23)22-19(4,25)17(24)21-14/h5-10,20,25H,1H2,2-4H3,(H,21,24)(H,22,23)/b14-10-
InChIKey
KXDOFLWMYBNRGX-UVTDQMKNSA-N
Synonyms
Variecolorin O
CAS NA
PubChem CID 49831794
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: Alpha amino acids and der

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: 339.4 ALogp: 2.6
HBD: 4 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 94.2 Aromatic Rings: 3
Heavy Atoms: 25 QED Weighted: 0.511

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.802 MDCK Permeability: 0.00002430
Pgp-inhibitor: 0.791 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.023 20% Bioavailability (F20%): 0.015
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.957 Plasma Protein Binding (PPB): 91.80%
Volume Distribution (VD): 0.754 Fu: 3.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.191 CYP1A2-substrate: 0.712
CYP2C19-inhibitor: 0.449 CYP2C19-substrate: 0.787
CYP2C9-inhibitor: 0.183 CYP2C9-substrate: 0.879
CYP2D6-inhibitor: 0.037 CYP2D6-substrate: 0.243
CYP3A4-inhibitor: 0.701 CYP3A4-substrate: 0.915

ADMET: Excretion

Clearance (CL): 1.893 Half-life (T1/2): 0.701

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.18
Drug-inuced Liver Injury (DILI): 0.953 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.889 Maximum Recommended Daily Dose: 0.054
Skin Sensitization: 0.155 Carcinogencity: 0.042
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.974
*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.