Natural Product: ENC002716

NPs Basic Information

Download MOL File
Name
Variecolorin N
Molecular Formula C24H29N3O4
IUPAC Name*
(3Z,6S)-3-[[7-[[3-(hydroxymethyl)-3-methyloxiran-2-yl]methyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione
SMILES
C[C@H]1C(=O)N/C(=C\C2=C(NC3=C(C=CC=C23)CC4C(O4)(C)CO)C(C)(C)C=C)/C(=O)N1
InChI
InChI=1S/C24H29N3O4/c1-6-23(3,4)20-16(11-17-22(30)25-13(2)21(29)26-17)15-9-7-8-14(19(15)27-20)10-18-24(5,12-28)31-18/h6-9,11,13,18,27-28H,1,10,12H2,2-5H3,(H,25,30)(H,26,29)/b17-11-/t13-,18?,24?/m0/s1
InChIKey
QZTAZBGMDKXBOT-GQTPQIANSA-N
Synonyms
Variecolorin N
CAS NA
PubChem CID 49831793
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: 423.5 ALogp: 2.8
HBD: 4 HBA: 4
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 107.0 Aromatic Rings: 4
Heavy Atoms: 31 QED Weighted: 0.325

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.137 MDCK Permeability: 0.00001240
Pgp-inhibitor: 0.902 Pgp-substrate: 0.036
Human Intestinal Absorption (HIA): 0.224 20% Bioavailability (F20%): 0.865
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.117 Plasma Protein Binding (PPB): 98.40%
Volume Distribution (VD): 0.262 Fu: 1.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.099 CYP1A2-substrate: 0.767
CYP2C19-inhibitor: 0.15 CYP2C19-substrate: 0.078
CYP2C9-inhibitor: 0.428 CYP2C9-substrate: 0.237
CYP2D6-inhibitor: 0.328 CYP2D6-substrate: 0.379
CYP3A4-inhibitor: 0.844 CYP3A4-substrate: 0.856

ADMET: Excretion

Clearance (CL): 4.52 Half-life (T1/2): 0.72

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.473
Drug-inuced Liver Injury (DILI): 0.98 AMES Toxicity: 0.025
Rat Oral Acute Toxicity: 0.828 Maximum Recommended Daily Dose: 0.055
Skin Sensitization: 0.14 Carcinogencity: 0.047
Eye Corrosion: 0.003 Eye Irritation: 0.012
Respiratory Toxicity: 0.981
*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.