Natural Product: ENC002581

NPs Basic Information

Download MOL File
Name
(E)-1-(2,4-Dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)prop-2-en-1-one
Molecular Formula C15H12O5
IUPAC Name*
(E)-1-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)prop-2-en-1-one
SMILES
C1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC(=CC(=C2)O)O
InChI
InChI=1S/C15H12O5/c16-10-2-3-13(15(20)8-10)14(19)4-1-9-5-11(17)7-12(18)6-9/h1-8,16-18,20H/b4-1+
InChIKey
ZSMOFGFLBCKTKA-DAFODLJHSA-N
Synonyms
75514-30-6; (E)-1-(2,4-Dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)prop-2-en-1-one; Pseudosindorin; Pseudoindorin; (E)-3-(3,5-DIHYDROXYPHENYL)-1-(2,4-DIHYDROXYPHENYL)PROPENONE; SCHEMBL17988249; DTXSID40654869; BDBM235645; LMPK12120018; MFCD13181844; ZINC14726145; AKOS016013231; CS-0199749; A865667; (E)-3-(3,5-Dihydroxy-phenyl)-1-(2,4-dihydroxy-phenyl)-propenone; (2E)-1-(2,4-Dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)prop-2-en-1-one; (E)-1-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-2-propen-1-one (22)
CAS 75514-30-6
PubChem CID 42607520
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Linear 1,3-diarylpropanoi
        • Subclass: Chalcones and dihydrochal
          • Direct Parent: 2'-Hydroxychalcones

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: 272.25 ALogp: 2.8
HBD: 4 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 98.0 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.508

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.913 MDCK Permeability: 0.00000842
Pgp-inhibitor: 0.038 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.026 20% Bioavailability (F20%): 0.991
30% Bioavailability (F30%): 0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.015 Plasma Protein Binding (PPB): 94.28%
Volume Distribution (VD): 0.451 Fu: 2.80%

ADMET: Metabolism

CYP1A2-inhibitor: 0.975 CYP1A2-substrate: 0.08
CYP2C19-inhibitor: 0.205 CYP2C19-substrate: 0.042
CYP2C9-inhibitor: 0.503 CYP2C9-substrate: 0.96
CYP2D6-inhibitor: 0.652 CYP2D6-substrate: 0.793
CYP3A4-inhibitor: 0.972 CYP3A4-substrate: 0.093

ADMET: Excretion

Clearance (CL): 13.686 Half-life (T1/2): 0.903

ADMET: Toxicity

hERG Blockers: 0.257 Human Hepatotoxicity (H-HT): 0.19
Drug-inuced Liver Injury (DILI): 0.312 AMES Toxicity: 0.539
Rat Oral Acute Toxicity: 0.587 Maximum Recommended Daily Dose: 0.814
Skin Sensitization: 0.95 Carcinogencity: 0.188
Eye Corrosion: 0.265 Eye Irritation: 0.966
Respiratory Toxicity: 0.128
*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
ENC001848 0.614 D04AIT 0.378
ENC003688 0.543 D0V9EN 0.364
ENC001097 0.537 D07EXH 0.362
ENC001624 0.521 D04XEG 0.349
ENC004624 0.455 D0K8KX 0.337
ENC005996 0.446 D00KRE 0.307
ENC002499 0.440 D07MGA 0.303
ENC000107 0.429 D08LFZ 0.300
ENC000069 0.424 D01WJL 0.292
ENC002913 0.406 D0Y7PG 0.282
*Note: the compound similarity was calculated by RDKIT.