Natural Product: ENC005861

NPs Basic Information

Download MOL File
Name
Xylarolide A
Molecular Formula C22H28O7
IUPAC Name*
2-(4,5-dihydroxy-10-oxo-2-propyl-2,3,4,5-tetrahydrooxecin-3-yl)propyl4-hydroxybenzoate
SMILES
CCCC1OC(=O)C=CC=CC(O)C(O)C1C(C)COC(=O)c1ccc(O)cc1
InChI
InChI=1S/C22H28O7/c1-3-6-18-20(21(26)17(24)7-4-5-8-19(25)29-18)14(2)13-28-22(27)15-9-11-16(23)12-10-15/h4-5,7-12,14,17-18,20-21,23-24,26H,3,6,13H2,1-2H3/b7-4+,8-5-/t14-,17+,18-,20?,21-/m1/s1
InChIKey
PDHKSNNRJJEEIM-BLMILVTQSA-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: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: p-Hydroxybenzoic acid alk

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: 404.46 ALogp: 2.4
HBD: 3 HBA: 7
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 113.3 Aromatic Rings: 2
Heavy Atoms: 29 QED Weighted: 0.624

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.805 MDCK Permeability: 0.00004620
Pgp-inhibitor: 0.913 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.342
30% Bioavailability (F30%): 0.984

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.115 Plasma Protein Binding (PPB): 97.47%
Volume Distribution (VD): 0.342 Fu: 1.32%

ADMET: Metabolism

CYP1A2-inhibitor: 0.178 CYP1A2-substrate: 0.123
CYP2C19-inhibitor: 0.833 CYP2C19-substrate: 0.091
CYP2C9-inhibitor: 0.741 CYP2C9-substrate: 0.945
CYP2D6-inhibitor: 0.076 CYP2D6-substrate: 0.213
CYP3A4-inhibitor: 0.849 CYP3A4-substrate: 0.226

ADMET: Excretion

Clearance (CL): 13.859 Half-life (T1/2): 0.917

ADMET: Toxicity

hERG Blockers: 0.12 Human Hepatotoxicity (H-HT): 0.091
Drug-inuced Liver Injury (DILI): 0.518 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.518 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.676 Carcinogencity: 0.233
Eye Corrosion: 0.004 Eye Irritation: 0.278
Respiratory Toxicity: 0.017
*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.