Natural Product: ENC002760

NPs Basic Information

Download MOL File
Name
Prenylcandidusin B
Molecular Formula C27H28O6
IUPAC Name*
2-(3-methylbut-2-enyl)-4-(1,4,7,8-tetramethoxydibenzofuran-3-yl)phenol
SMILES
CC(=CCC1=C(C=CC(=C1)C2=CC(=C3C4=CC(=C(C=C4OC3=C2OC)OC)OC)OC)O)C
InChI
InChI=1S/C27H28O6/c1-15(2)7-8-17-11-16(9-10-20(17)28)18-12-24(31-5)25-19-13-22(29-3)23(30-4)14-21(19)33-27(25)26(18)32-6/h7,9-14,28H,8H2,1-6H3
InChIKey
JIAZRMIMWOXXHE-UHFFFAOYSA-N
Synonyms
Prenylcandidusin B; CHEBI:67531; CHEMBL1795462; DTXSID401315983; Q27136000; 2-(3-methylbut-2-en-1-yl)-4-(1,4,7,8-tetramethoxydibenzo[b,d]furan-3-yl)phenol; 1297472-19-5
CAS 1297472-19-5
PubChem CID 53262877
ChEMBL ID CHEMBL1795462
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzofurans
        • Subclass: Phenylbenzofurans
          • Direct Parent: Phenylbenzofurans

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: 448.5 ALogp: 6.7
HBD: 1 HBA: 6
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 70.3 Aromatic Rings: 4
Heavy Atoms: 33 QED Weighted: 0.327

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.974 MDCK Permeability: 0.00002620
Pgp-inhibitor: 0.977 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.099

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.012 Plasma Protein Binding (PPB): 75.87%
Volume Distribution (VD): 0.522 Fu: 23.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.355 CYP1A2-substrate: 0.973
CYP2C19-inhibitor: 0.876 CYP2C19-substrate: 0.516
CYP2C9-inhibitor: 0.848 CYP2C9-substrate: 0.939
CYP2D6-inhibitor: 0.039 CYP2D6-substrate: 0.94
CYP3A4-inhibitor: 0.341 CYP3A4-substrate: 0.536

ADMET: Excretion

Clearance (CL): 10.87 Half-life (T1/2): 0.285

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.486
Drug-inuced Liver Injury (DILI): 0.939 AMES Toxicity: 0.368
Rat Oral Acute Toxicity: 0.078 Maximum Recommended Daily Dose: 0.639
Skin Sensitization: 0.319 Carcinogencity: 0.066
Eye Corrosion: 0.003 Eye Irritation: 0.166
Respiratory Toxicity: 0.519
*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
ENC002772 0.847 D06GCK 0.425
ENC005880 0.693 D0NJ3V 0.393
ENC005879 0.693 D01FFA 0.339
ENC002471 0.546 D09DHY 0.333
ENC005867 0.534 D02LZB 0.325
ENC002758 0.526 D0Q0PR 0.319
ENC002776 0.509 D0Y7TS 0.315
ENC005868 0.508 D0R0FE 0.307
ENC002475 0.500 D0W7JZ 0.307
ENC002452 0.496 D0A8FB 0.298
*Note: the compound similarity was calculated by RDKIT.