Natural Product: ENC000967

NPs Basic Information

Download MOL File
Name
Phomalone
Molecular Formula C13H18O5
IUPAC Name*
1-[2,4-dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl]butan-1-one
SMILES
CCCC(=O)C1=C(C=C(C(=C1O)CCO)O)OC
InChI
InChI=1S/C13H18O5/c1-3-4-9(15)12-11(18-2)7-10(16)8(5-6-14)13(12)17/h7,14,16-17H,3-6H2,1-2H3
InChIKey
PTBQWWHUOMDVFS-UHFFFAOYSA-N
Synonyms
Phomalone; 159768-89-5; 1-[2,4-dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl]butan-1-one; 1-(2,4-Dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl)butan-1-one; DTXSID10166722; CHEBI:182590; ZINC5819671; Phomalone, >=95% (LC/MS-UV); 1-Butanone, 1-(2,4-dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl)-; NCGC00381307-01!1-[2,4-dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl]butan-1-one
CAS 159768-89-5
PubChem CID 178026
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: 254.28 ALogp: 1.8
HBD: 3 HBA: 5
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 1
Heavy Atoms: 18 QED Weighted: 0.677

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.724 MDCK Permeability: 0.00001060
Pgp-inhibitor: 0.008 Pgp-substrate: 0.016
Human Intestinal Absorption (HIA): 0.274 20% Bioavailability (F20%): 0.555
30% Bioavailability (F30%): 0.658

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.183 Plasma Protein Binding (PPB): 64.66%
Volume Distribution (VD): 1.065 Fu: 28.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.835 CYP1A2-substrate: 0.889
CYP2C19-inhibitor: 0.057 CYP2C19-substrate: 0.383
CYP2C9-inhibitor: 0.093 CYP2C9-substrate: 0.807
CYP2D6-inhibitor: 0.174 CYP2D6-substrate: 0.487
CYP3A4-inhibitor: 0.06 CYP3A4-substrate: 0.187

ADMET: Excretion

Clearance (CL): 13.073 Half-life (T1/2): 0.882

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.051
Drug-inuced Liver Injury (DILI): 0.659 AMES Toxicity: 0.309
Rat Oral Acute Toxicity: 0.092 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.738 Carcinogencity: 0.038
Eye Corrosion: 0.004 Eye Irritation: 0.696
Respiratory Toxicity: 0.212
*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
ENC002568 0.755 D0WY9N 0.320
ENC002881 0.450 D03LGG 0.267
ENC005954 0.443 D0U5CE 0.267
ENC001513 0.383 D08VYV 0.259
ENC004096 0.379 D07MEH 0.256
ENC004983 0.377 D0Y6KO 0.253
ENC002781 0.375 D0O1UZ 0.247
ENC005636 0.362 D08EVN 0.244
ENC004428 0.356 D0U0OT 0.239
ENC000507 0.350 D0E9CD 0.238
*Note: the compound similarity was calculated by RDKIT.