Natural Product: ENC001280

NPs Basic Information

Download MOL File
Name
2H-Pyran-2-one, 5,6-dihydro-4-methyl-
Molecular Formula C6H8O2
IUPAC Name*
4-methyl-2,3-dihydropyran-6-one
SMILES
CC1=CC(=O)OCC1
InChI
InChI=1S/C6H8O2/c1-5-2-3-8-6(7)4-5/h4H,2-3H2,1H3
InChIKey
RPEASMBMVIKUTH-UHFFFAOYSA-N
Synonyms
2381-87-5; 2H-Pyran-2-one, 5,6-dihydro-4-methyl-; 4-Methyl-5,6-dihydro-2H-pyran-2-one; 4-methyl-2,3-dihydropyran-6-one; 2H-Pyran-2-one,5,6-dihydro-4-methyl-; 2,3-Anhydromevalonic acid; Dehydromevalonic lactone; Dehydromevalonolactone; ghl.PD_Mitscher_leg0.315; SCHEMBL125458; DTXSID50178526; 4-methyl-5,6-dihydro-pyran-2-one; AKOS025296214; Mevalonic lactone, .DELTA.2-anhydro-; 5,6-dihydro-4-methyl-2h-pyran-2-one; 4-METHYL-5,6-DIHYDRO-2-PYRONE; AS-77246; 2,3-Anhydromevalonic acid .delta.-lactone; 4-Methyl-5,6-dihydro-2H-pyran-2-one #; D93039; 2-Pentenoic acid, 5-hydroxy-3-methyl-, lactone; EN300-21001769; Q63399355
CAS 2381-87-5
PubChem CID 557445
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: Dihydropyranones

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: 112.13 ALogp: 0.6
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 1
Heavy Atoms: 8 QED Weighted: 0.441

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.328 MDCK Permeability: 0.00003750
Pgp-inhibitor: 0.001 Pgp-substrate: 0.012
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.461
30% Bioavailability (F30%): 0.549

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.995 Plasma Protein Binding (PPB): 43.09%
Volume Distribution (VD): 0.735 Fu: 70.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.898 CYP1A2-substrate: 0.689
CYP2C19-inhibitor: 0.803 CYP2C19-substrate: 0.769
CYP2C9-inhibitor: 0.295 CYP2C9-substrate: 0.696
CYP2D6-inhibitor: 0.066 CYP2D6-substrate: 0.424
CYP3A4-inhibitor: 0.049 CYP3A4-substrate: 0.269

ADMET: Excretion

Clearance (CL): 5.526 Half-life (T1/2): 0.884

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.073
Drug-inuced Liver Injury (DILI): 0.043 AMES Toxicity: 0.029
Rat Oral Acute Toxicity: 0.071 Maximum Recommended Daily Dose: 0.341
Skin Sensitization: 0.936 Carcinogencity: 0.453
Eye Corrosion: 0.965 Eye Irritation: 0.992
Respiratory Toxicity: 0.261
*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
ENC005108 1.000 D0Z8AA 0.417
ENC002321 0.567 D0Q5MQ 0.194
ENC000165 0.342 D00EEL 0.186
ENC004122 0.321 D0U0KW 0.185
ENC000184 0.300 D0TY5N 0.180
ENC000146 0.297 D03CUF 0.175
ENC005910 0.295 D0N0OU 0.171
ENC005453 0.280 D0Z8SF 0.167
ENC004020 0.268 D0K7LU 0.164
ENC004712 0.267 D0L1WV 0.164
*Note: the compound similarity was calculated by RDKIT.