Natural Product: ENC004933

NPs Basic Information

Download MOL File
Name
epi-deoxybrevianamide E
Molecular Formula C21H25N3O2
IUPAC Name*
3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES
C=CC(C)(C)c1[nH]c2ccccc2c1CC1NC(=O)C2CCCN2C1=O
InChI
InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)
InChIKey
KUGNSEAHJVSMAJ-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 351.45 ALogp: 2.7
HBD: 2 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 65.2 Aromatic Rings: 4
Heavy Atoms: 26 QED Weighted: 0.829

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.792 MDCK Permeability: 0.00002010
Pgp-inhibitor: 0.912 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.777 Plasma Protein Binding (PPB): 83.29%
Volume Distribution (VD): 0.809 Fu: 10.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.094 CYP1A2-substrate: 0.555
CYP2C19-inhibitor: 0.765 CYP2C19-substrate: 0.426
CYP2C9-inhibitor: 0.465 CYP2C9-substrate: 0.882
CYP2D6-inhibitor: 0.111 CYP2D6-substrate: 0.754
CYP3A4-inhibitor: 0.928 CYP3A4-substrate: 0.651

ADMET: Excretion

Clearance (CL): 1.826 Half-life (T1/2): 0.35

ADMET: Toxicity

hERG Blockers: 0.041 Human Hepatotoxicity (H-HT): 0.625
Drug-inuced Liver Injury (DILI): 0.243 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.926 Maximum Recommended Daily Dose: 0.694
Skin Sensitization: 0.345 Carcinogencity: 0.141
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.953
*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.