Natural Product: ENC005932

NPs Basic Information

Download MOL File
Name
Xylarianin B
Molecular Formula C12H10O5
IUPAC Name*
methyl7-hydroxy-5-methyl-4-oxochromene-2-carboxylate
SMILES
COC(=O)c1cc(=O)c2c(C)cc(O)cc2o1
InChI
InChI=1S/C12H10O5/c1-6-3-7(13)4-9-11(6)8(14)5-10(17-9)12(15)16-2/h3-5,13H,1-2H3
InChIKey
SVCBOUZUXXCDNF-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: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Chromones

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: 234.21 ALogp: 1.6
HBD: 1 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 76.7 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.765

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.781 MDCK Permeability: 0.00001810
Pgp-inhibitor: 0.002 Pgp-substrate: 0.528
Human Intestinal Absorption (HIA): 0.027 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.96

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.156 Plasma Protein Binding (PPB): 82.04%
Volume Distribution (VD): 0.783 Fu: 22.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.983 CYP1A2-substrate: 0.907
CYP2C19-inhibitor: 0.644 CYP2C19-substrate: 0.108
CYP2C9-inhibitor: 0.438 CYP2C9-substrate: 0.902
CYP2D6-inhibitor: 0.346 CYP2D6-substrate: 0.625
CYP3A4-inhibitor: 0.481 CYP3A4-substrate: 0.143

ADMET: Excretion

Clearance (CL): 8.434 Half-life (T1/2): 0.897

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.047
Drug-inuced Liver Injury (DILI): 0.451 AMES Toxicity: 0.167
Rat Oral Acute Toxicity: 0.022 Maximum Recommended Daily Dose: 0.543
Skin Sensitization: 0.28 Carcinogencity: 0.027
Eye Corrosion: 0.018 Eye Irritation: 0.947
Respiratory Toxicity: 0.351
*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.