Natural Product: ENC002568

NPs Basic Information

Download MOL File
Name
1-(3-Ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one
Molecular Formula C13H18O4
IUPAC Name*
1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one
SMILES
CCCC(=O)C1=C(C=C(C(=C1O)CC)O)OC
InChI
InChI=1S/C13H18O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h7,15-16H,4-6H2,1-3H3
InChIKey
GRQAKVFPDMDUIF-UHFFFAOYSA-N
Synonyms
Deoxyphomalone; 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one; 159686-24-5; CHEBI:182859; DTXSID901347151; ZINC15205786; BS-1513; 2-ethyl-5 -methoxy-4-( 1-oxobutyl)-1 ,3-benzenediol; 3-Ethyl-2,4-dihydroxy-6-methoxybutyrophenone; Deoxy-phomalone; 1-(3-Ethyl-2,4-dihydroxy-6-methoxyphenyl)-1-butanone, >=95% (LC/MS-UV); NCGC00381029-01!1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one
CAS 159686-24-5
PubChem CID 26470515
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: Alkyl-phenylketones

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: 238.28 ALogp: 3.0
HBD: 2 HBA: 4
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.771

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.667 MDCK Permeability: 0.00001610
Pgp-inhibitor: 0.009 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.027
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.317 Plasma Protein Binding (PPB): 94.52%
Volume Distribution (VD): 0.815 Fu: 5.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.96 CYP1A2-substrate: 0.939
CYP2C19-inhibitor: 0.271 CYP2C19-substrate: 0.419
CYP2C9-inhibitor: 0.519 CYP2C9-substrate: 0.817
CYP2D6-inhibitor: 0.699 CYP2D6-substrate: 0.615
CYP3A4-inhibitor: 0.219 CYP3A4-substrate: 0.195

ADMET: Excretion

Clearance (CL): 10.874 Half-life (T1/2): 0.673

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.041
Drug-inuced Liver Injury (DILI): 0.465 AMES Toxicity: 0.308
Rat Oral Acute Toxicity: 0.314 Maximum Recommended Daily Dose: 0.033
Skin Sensitization: 0.63 Carcinogencity: 0.06
Eye Corrosion: 0.004 Eye Irritation: 0.864
Respiratory Toxicity: 0.459
*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
ENC000967 0.755 D0WY9N 0.330
ENC005954 0.491 D08VYV 0.286
ENC002881 0.474 D03LGG 0.277
ENC004507 0.409 D0U5CE 0.277
ENC001513 0.404 D07MEH 0.265
ENC004983 0.394 D0Y6KO 0.264
ENC004096 0.376 D0J1VY 0.256
ENC005634 0.375 D02LCR 0.253
ENC005102 0.369 D08EVN 0.253
ENC005101 0.369 D0E9CD 0.250
*Note: the compound similarity was calculated by RDKIT.