Natural Product: ENC002344

NPs Basic Information

Download MOL File
Name
Flavesone
Molecular Formula C14H20O4
IUPAC Name*
2,2,4,4-tetramethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione
SMILES
CC(C)C(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C
InChI
InChI=1S/C14H20O4/c1-7(2)9(15)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7-8H,1-6H3
InChIKey
ZEOCEPNBYPGWGS-UHFFFAOYSA-N
Synonyms
Flavesone; 22595-45-5; 9X167ZSG8Z; 6-Isobutyryl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione; 1,3,5-Cyclohexanetrione, 6-isobutyryl-2,2,4,4-tetramethyl-; 1,3,5-Cyclohexanetrione, 2,2,4,4,-tetramethyl-6-(2-methyl-1-oxopropyl)-; UNII-9X167ZSG8Z; FLAVESONE [INCI]; SCHEMBL1573381; DTXSID10177116; Q27273328; 1,3,5-Cyclohexanetrione, 2,2,4,4-tetramethyl-6-(2-methyl-1-oxopropyl)-; 2,2,4,4-TETRAMETHYL-6-(2-METHYLPROPANOYL)CYCLOHEXANE-1,3,5-TRIONE; 2,2,4,4-TETRAMETHYL-6-(2-METHYL-1-OXOPROPYL)-1,3,5-CYCLOHEXANETRIONE
CAS 22595-45-5
PubChem CID 15800949
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Monocyclic monoterpenoids

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: 252.31 ALogp: 2.7
HBD: 0 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 68.3 Aromatic Rings: 1
Heavy Atoms: 18 QED Weighted: 0.706

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.354 MDCK Permeability: 0.00002350
Pgp-inhibitor: 0.598 Pgp-substrate: 0.904
Human Intestinal Absorption (HIA): 0.036 20% Bioavailability (F20%): 0.323
30% Bioavailability (F30%): 0.531

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.037 Plasma Protein Binding (PPB): 71.04%
Volume Distribution (VD): 1.022 Fu: 35.33%

ADMET: Metabolism

CYP1A2-inhibitor: 0.012 CYP1A2-substrate: 0.948
CYP2C19-inhibitor: 0.127 CYP2C19-substrate: 0.945
CYP2C9-inhibitor: 0.016 CYP2C9-substrate: 0.405
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.117
CYP3A4-inhibitor: 0.012 CYP3A4-substrate: 0.928

ADMET: Excretion

Clearance (CL): 1.568 Half-life (T1/2): 0.654

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.466
Drug-inuced Liver Injury (DILI): 0.976 AMES Toxicity: 0.33
Rat Oral Acute Toxicity: 0.175 Maximum Recommended Daily Dose: 0.022
Skin Sensitization: 0.431 Carcinogencity: 0.558
Eye Corrosion: 0.99 Eye Irritation: 0.752
Respiratory Toxicity: 0.906
*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
ENC003025 0.343 D0R6BR 0.229
ENC002329 0.301 D0A4JK 0.221
ENC002328 0.301 D05TMQ 0.221
ENC001370 0.274 D0W7RJ 0.219
ENC005250 0.262 D01CKY 0.215
ENC002162 0.257 D05BQK 0.211
ENC003284 0.252 D0F0YZ 0.211
ENC002369 0.252 D0U4VT 0.211
ENC003376 0.250 D0H0BG 0.203
ENC004961 0.250 D0H1QY 0.197
*Note: the compound similarity was calculated by RDKIT.