Natural Product: ENC002460

NPs Basic Information

Download MOL File
Name
variecolorin G
Molecular Formula C24H29N3O2
IUPAC Name*
(3S,6Z)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
SMILES
C[C@H]1C(=O)N/C(=C\C2=C(NC3=C(C=CC=C23)CC=C(C)C)C(C)(C)C=C)/C(=O)N1
InChI
InChI=1S/C24H29N3O2/c1-7-24(5,6)21-18(13-19-23(29)25-15(4)22(28)26-19)17-10-8-9-16(20(17)27-21)12-11-14(2)3/h7-11,13,15,27H,1,12H2,2-6H3,(H,25,29)(H,26,28)/b19-13-/t15-/m0/s1
InChIKey
CVRBXJYAJQNPNW-CCNLRRDASA-N
Synonyms
variecolorin G; CHEMBL251051
CAS NA
PubChem CID 23655738
ChEMBL ID CHEMBL251051
*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

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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: 391.5 ALogp: 5.3
HBD: 3 HBA: 2
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 74.0 Aromatic Rings: 3
Heavy Atoms: 29 QED Weighted: 0.51

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.108 MDCK Permeability: 0.00001540
Pgp-inhibitor: 0.706 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.049 20% Bioavailability (F20%): 0.942
30% Bioavailability (F30%): 0.052

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.026 Plasma Protein Binding (PPB): 99.41%
Volume Distribution (VD): 0.222 Fu: 1.23%

ADMET: Metabolism

CYP1A2-inhibitor: 0.487 CYP1A2-substrate: 0.818
CYP2C19-inhibitor: 0.772 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.897 CYP2C9-substrate: 0.814
CYP2D6-inhibitor: 0.891 CYP2D6-substrate: 0.487
CYP3A4-inhibitor: 0.837 CYP3A4-substrate: 0.77

ADMET: Excretion

Clearance (CL): 3.186 Half-life (T1/2): 0.602

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.843
Drug-inuced Liver Injury (DILI): 0.983 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.76 Maximum Recommended Daily Dose: 0.057
Skin Sensitization: 0.13 Carcinogencity: 0.065
Eye Corrosion: 0.003 Eye Irritation: 0.019
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.