Natural Product: ENC003983

NPs Basic Information

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Name
Xylaropyrone B
Molecular Formula C12H18O4
IUPAC Name*
5-(hydroxymethyl)-2-[(1S,3R)-1-hydroxy-3-methylpentyl]pyran-4-one
SMILES
CC[C@@H](C)C[C@@H](C1=CC(=O)C(=CO1)CO)O
InChI
InChI=1S/C12H18O4/c1-3-8(2)4-11(15)12-5-10(14)9(6-13)7-16-12/h5,7-8,11,13,15H,3-4,6H2,1-2H3/t8-,11+/m1/s1
InChIKey
VWXRIXPWCVYPKR-KCJUWKMLSA-N
Synonyms
Xylaropyrone B
CAS NA
PubChem CID 139591696
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Pyranones and derivatives

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: 226.27 ALogp: 1.2
HBD: 2 HBA: 4
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.807

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.791 MDCK Permeability: 0.00000907
Pgp-inhibitor: 0.004 Pgp-substrate: 0.941
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.022
30% Bioavailability (F30%): 0.59

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.532 Plasma Protein Binding (PPB): 71.73%
Volume Distribution (VD): 0.586 Fu: 40.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.203 CYP1A2-substrate: 0.561
CYP2C19-inhibitor: 0.065 CYP2C19-substrate: 0.318
CYP2C9-inhibitor: 0.094 CYP2C9-substrate: 0.235
CYP2D6-inhibitor: 0.029 CYP2D6-substrate: 0.342
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.249

ADMET: Excretion

Clearance (CL): 8.739 Half-life (T1/2): 0.886

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.106
Drug-inuced Liver Injury (DILI): 0.268 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.671 Maximum Recommended Daily Dose: 0.946
Skin Sensitization: 0.154 Carcinogencity: 0.76
Eye Corrosion: 0.006 Eye Irritation: 0.627
Respiratory Toxicity: 0.282
*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.