Natural Product: ENC003373

NPs Basic Information

Download MOL File
Name
3',4,4'-Trihydroxypulvinone
Molecular Formula C17H12O6
IUPAC Name*
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one
SMILES
C1=CC(=CC=C1C2=C(/C(=C/C3=CC(=C(C=C3)O)O)/OC2=O)O)O
InChI
InChI=1S/C17H12O6/c18-11-4-2-10(3-5-11)15-16(21)14(23-17(15)22)8-9-1-6-12(19)13(20)7-9/h1-8,18-21H/b14-8-
InChIKey
ZGCIQJGTALTNIG-ZSOIEALJSA-N
Synonyms
3',4,4'-Trihydroxypulvinone; CHEMBL4169066; CHEBI:174244; alpha-((2-(Dibutylamino)ethoxy)methyl)-Benzyl alcohol; (5Z)-5-[(3,4-dihydroxyphenyl)methylene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one; (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)uran-2-one; 5-[(3,4-Dihydroxyphenyl)methylene]-4-hydroxy-3-(4-hydroxyphenyl)-2(5H)-furanone, 9CI
CAS 51282-12-3
PubChem CID 131751048
ChEMBL ID CHEMBL4169066
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Benzenediols
          • Direct Parent: Catechols

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: 312.27 ALogp: 2.3
HBD: 4 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 107.0 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.5

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.995 MDCK Permeability: 0.00001880
Pgp-inhibitor: 0.034 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.966
30% Bioavailability (F30%): 0.088

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.028 Plasma Protein Binding (PPB): 94.27%
Volume Distribution (VD): 0.434 Fu: 11.45%

ADMET: Metabolism

CYP1A2-inhibitor: 0.385 CYP1A2-substrate: 0.082
CYP2C19-inhibitor: 0.224 CYP2C19-substrate: 0.056
CYP2C9-inhibitor: 0.574 CYP2C9-substrate: 0.899
CYP2D6-inhibitor: 0.154 CYP2D6-substrate: 0.283
CYP3A4-inhibitor: 0.815 CYP3A4-substrate: 0.226

ADMET: Excretion

Clearance (CL): 9.024 Half-life (T1/2): 0.811

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.202
Drug-inuced Liver Injury (DILI): 0.672 AMES Toxicity: 0.241
Rat Oral Acute Toxicity: 0.419 Maximum Recommended Daily Dose: 0.18
Skin Sensitization: 0.679 Carcinogencity: 0.198
Eye Corrosion: 0.004 Eye Irritation: 0.575
Respiratory Toxicity: 0.147
*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
ENC005410 0.795 D04AIT 0.435
ENC002800 0.726 D0K8KX 0.409
ENC003492 0.705 D06KYN 0.372
ENC005411 0.600 D0J7RK 0.370
ENC001557 0.506 D06TJJ 0.347
ENC002756 0.478 D0V9EN 0.320
ENC000822 0.477 D0U3YB 0.319
ENC001548 0.470 D0R6BI 0.295
ENC005039 0.462 D04XEG 0.289
ENC003356 0.448 D07MGA 0.289
*Note: the compound similarity was calculated by RDKIT.