Natural Product: ENC001413

NPs Basic Information

Download MOL File
Name
2H-pyran-2-one, 6-[(1S)-1-hydroxypropyl]-4-methoxy-5-methyl-
Molecular Formula C10H14O4
IUPAC Name*
6-[(1S)-1-hydroxypropyl]-4-methoxy-5-methylpyran-2-one
SMILES
CC[C@@H](C1=C(C(=CC(=O)O1)OC)C)O
InChI
InChI=1S/C10H14O4/c1-4-7(11)10-6(2)8(13-3)5-9(12)14-10/h5,7,11H,4H2,1-3H3/t7-/m0/s1
InChIKey
PMAGWBXRCQWPNQ-ZETCQYMHSA-N
Synonyms
Annularin A; CHEMBL4556749; 2H-pyran-2-one, 6-[(1S)-1-hydroxypropyl]-4-methoxy-5-methyl-; 628302-54-5; DTXSID90348423; BDBM50523728; 6-(1-Hydroxy-propyl)-4-methoxy-5-methyl-pyran-2-one; 6-(1-hydroxypropyl)-4-methoxy-5-methyl-2H-pyran-2-one
CAS 628302-54-5
PubChem CID 637272
ChEMBL ID CHEMBL4556749
*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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 198.22 ALogp: 0.4
HBD: 1 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 55.8 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.805

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.778 MDCK Permeability: 0.00002760
Pgp-inhibitor: 0.001 Pgp-substrate: 0.471
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.314

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.371 Plasma Protein Binding (PPB): 59.26%
Volume Distribution (VD): 0.945 Fu: 37.58%

ADMET: Metabolism

CYP1A2-inhibitor: 0.356 CYP1A2-substrate: 0.931
CYP2C19-inhibitor: 0.071 CYP2C19-substrate: 0.854
CYP2C9-inhibitor: 0.026 CYP2C9-substrate: 0.577
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.656
CYP3A4-inhibitor: 0.011 CYP3A4-substrate: 0.416

ADMET: Excretion

Clearance (CL): 10.1 Half-life (T1/2): 0.81

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.616
Drug-inuced Liver Injury (DILI): 0.323 AMES Toxicity: 0.033
Rat Oral Acute Toxicity: 0.051 Maximum Recommended Daily Dose: 0.176
Skin Sensitization: 0.151 Carcinogencity: 0.164
Eye Corrosion: 0.022 Eye Irritation: 0.254
Respiratory Toxicity: 0.094
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001982 0.674 D02XJY 0.265
ENC005632 0.640 D09GYT 0.262
ENC005633 0.600 D0FA2O 0.254
ENC003474 0.569 D0E9CD 0.241
ENC004939 0.510 D0L5FY 0.234
ENC005634 0.481 D0G4KG 0.233
ENC003262 0.471 D05QDC 0.232
ENC004941 0.462 D06REO 0.231
ENC003311 0.459 D0B1IP 0.230
ENC005954 0.453 D08VYV 0.230
*Note: the compound similarity was calculated by RDKIT.