Natural Product: ENC000532

NPs Basic Information

Download MOL File
Name
4-Penten-2-one, 4-methyl-
Molecular Formula C6H10O
IUPAC Name*
4-methylpent-4-en-2-one
SMILES
CC(=C)CC(=O)C
InChI
InChI=1S/C6H10O/c1-5(2)4-6(3)7/h1,4H2,2-3H3
InChIKey
VADUDTKCGJKNDY-UHFFFAOYSA-N
Synonyms
4-Penten-2-one, 4-methyl-; 4-methylpent-4-en-2-one; 4-Methyl-4-penten-2-one; 3744-02-3; ISOMESITYL OXIDE; Isopropenyl acetone; P549RW6459; Isopropenylacetone; 3-Acetylisobutene; 2-Methylene-4-pentanal; 4-methyl-pent-4-en-2-one; DTXSID4073966; UNII-P549RW6459; CHEBI:173332; CH3C(O)CH2C(CH3)=CH2; AKOS017516565; AI3-24338; E77682; EN300-1856366; Q27286189
CAS 3744-02-3
PubChem CID 19543
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Ketones

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: 98.14 ALogp: 1.3
HBD: 0 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 7 QED Weighted: 0.483

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.293 MDCK Permeability: 0.00002730
Pgp-inhibitor: 0.001 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.09
30% Bioavailability (F30%): 0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.984 Plasma Protein Binding (PPB): 60.12%
Volume Distribution (VD): 1.518 Fu: 56.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.496 CYP1A2-substrate: 0.557
CYP2C19-inhibitor: 0.273 CYP2C19-substrate: 0.873
CYP2C9-inhibitor: 0.046 CYP2C9-substrate: 0.241
CYP2D6-inhibitor: 0.024 CYP2D6-substrate: 0.434
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.419

ADMET: Excretion

Clearance (CL): 7.976 Half-life (T1/2): 0.851

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.134
Drug-inuced Liver Injury (DILI): 0.078 AMES Toxicity: 0.025
Rat Oral Acute Toxicity: 0.038 Maximum Recommended Daily Dose: 0.343
Skin Sensitization: 0.922 Carcinogencity: 0.79
Eye Corrosion: 0.994 Eye Irritation: 0.988
Respiratory Toxicity: 0.479
*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
ENC001203 0.345 D0Z4NI 0.308
ENC000288 0.333 D0F1GS 0.308
ENC005488 0.308 D04CRL 0.250
ENC000418 0.308 D0G4JI 0.250
ENC000237 0.308 D0C1PY 0.238
ENC000313 0.308 D0Z4UY 0.238
ENC004974 0.282 D0ZK8H 0.233
ENC000453 0.280 D0R9BG 0.217
ENC000312 0.280 D06XGW 0.200
ENC000225 0.276 D0XB8P 0.200
*Note: the compound similarity was calculated by RDKIT.