Natural Product: ENC004135

NPs Basic Information

Download MOL File
Name
Vochysiamide B
Molecular Formula C11H17NO4
IUPAC Name*
(6Z)-3-(1-hydroxyethyl)-6-propan-2-yl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione
SMILES
CC(C)/C/1=C/C(=O)OCC(NC1=O)C(C)O
InChI
InChI=1S/C11H17NO4/c1-6(2)8-4-10(14)16-5-9(7(3)13)12-11(8)15/h4,6-7,9,13H,5H2,1-3H3,(H,12,15)/b8-4-
InChIKey
ZSRVQTXPBRBQQY-YWEYNIOJSA-N
Synonyms
Vochysiamide B
CAS NA
PubChem CID 146683461
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: Carboxylic acid derivativ
          • Direct Parent: Enoate esters

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: 227.26 ALogp: 0.4
HBD: 2 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 75.6 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.669

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.829 MDCK Permeability: 0.00000668
Pgp-inhibitor: 0 Pgp-substrate: 0.039
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.122
30% Bioavailability (F30%): 0.122

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.127 Plasma Protein Binding (PPB): 90.38%
Volume Distribution (VD): 1.46 Fu: 13.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.047 CYP1A2-substrate: 0.564
CYP2C19-inhibitor: 0.031 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.031 CYP2C9-substrate: 0.891
CYP2D6-inhibitor: 0.081 CYP2D6-substrate: 0.494
CYP3A4-inhibitor: 0.012 CYP3A4-substrate: 0.175

ADMET: Excretion

Clearance (CL): 7.72 Half-life (T1/2): 0.913

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.116
Drug-inuced Liver Injury (DILI): 0.326 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.726 Maximum Recommended Daily Dose: 0.064
Skin Sensitization: 0.044 Carcinogencity: 0.931
Eye Corrosion: 0.003 Eye Irritation: 0.177
Respiratory Toxicity: 0.931
*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.