Natural Product: ENC005934

NPs Basic Information

Download MOL File
Name
Xylarianin D
Molecular Formula C12H20O5
IUPAC Name*
5-hydroxy-2-(1-methoxy-1-oxopropan-2-yl)oct-2-enoicacid
SMILES
CCCC(O)CC=C(C(=O)O)C(C)C(=O)OC
InChI
InChI=1S/C12H20O5/c1-4-5-9(13)6-7-10(11(14)15)8(2)12(16)17-3/h7-9,13H,4-6H2,1-3H3,(H,14,15)/b10-7+/t8-,9-/m1/s1
InChIKey
GQXBOLBBLRNNHC-HYADTZSISA-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: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acids and conjugate
          • Direct Parent: Medium-chain fatty acids

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: 244.29 ALogp: 1.4
HBD: 2 HBA: 4
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 83.8 Aromatic Rings: 0
Heavy Atoms: 17 QED Weighted: 0.527

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.012 MDCK Permeability: 0.00006980
Pgp-inhibitor: 0.023 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.033 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.036

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.943 Plasma Protein Binding (PPB): 39.36%
Volume Distribution (VD): 0.333 Fu: 67.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.014 CYP1A2-substrate: 0.354
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.104
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.912
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.212
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.04

ADMET: Excretion

Clearance (CL): 7.832 Half-life (T1/2): 0.931

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.16
Drug-inuced Liver Injury (DILI): 0.634 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.014 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.051 Carcinogencity: 0.01
Eye Corrosion: 0.377 Eye Irritation: 0.453
Respiratory Toxicity: 0.041
*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.