Natural Product: ENC004395

NPs Basic Information

Download MOL File
Name
(2S,4R,2'S,4'R)-4,4'-oxybis(5-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran)
Molecular Formula C22H26O5
IUPAC Name*
(2S,4R)-5-methoxy-4-[[(2S,4R)-5-methoxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]oxy]-2-methyl-3,4-dihydro-2H-chromene
SMILES
C[C@H]1C[C@H](C2=C(O1)C=CC=C2OC)O[C@@H]3C[C@@H](OC4=C3C(=CC=C4)OC)C
InChI
InChI=1S/C22H26O5/c1-13-11-19(21-15(23-3)7-5-9-17(21)25-13)27-20-12-14(2)26-18-10-6-8-16(24-4)22(18)20/h5-10,13-14,19-20H,11-12H2,1-4H3/t13-,14-,19+,20+/m0/s1
InChIKey
WYGWBWYDNRLBJN-AFHBHXEDSA-N
Synonyms
(2S,4R,2'S,4'R)-4,4'-oxybis(5-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran)
CAS NA
PubChem CID 156582494
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: 1-benzopyrans

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: 370.4 ALogp: 4.1
HBD: 0 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 46.2 Aromatic Rings: 4
Heavy Atoms: 27 QED Weighted: 0.737

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.684 MDCK Permeability: 0.00003700
Pgp-inhibitor: 0.906 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.117 Plasma Protein Binding (PPB): 94.25%
Volume Distribution (VD): 0.742 Fu: 3.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.263 CYP1A2-substrate: 0.801
CYP2C19-inhibitor: 0.967 CYP2C19-substrate: 0.923
CYP2C9-inhibitor: 0.82 CYP2C9-substrate: 0.955
CYP2D6-inhibitor: 0.549 CYP2D6-substrate: 0.931
CYP3A4-inhibitor: 0.915 CYP3A4-substrate: 0.8

ADMET: Excretion

Clearance (CL): 6.796 Half-life (T1/2): 0.161

ADMET: Toxicity

hERG Blockers: 0.247 Human Hepatotoxicity (H-HT): 0.954
Drug-inuced Liver Injury (DILI): 0.949 AMES Toxicity: 0.95
Rat Oral Acute Toxicity: 0.142 Maximum Recommended Daily Dose: 0.993
Skin Sensitization: 0.622 Carcinogencity: 0.384
Eye Corrosion: 0.003 Eye Irritation: 0.324
Respiratory Toxicity: 0.848
*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
ENC004093 0.419 D08CCE 0.305
ENC003969 0.398 D0F7CS 0.293
ENC004394 0.398 D03MIR 0.284
ENC005841 0.398 D0D4HN 0.266
ENC005842 0.398 D01SAT 0.265
ENC001512 0.376 D06TQZ 0.256
ENC004820 0.366 D0L1JW 0.256
ENC002689 0.349 D04TDQ 0.256
ENC005240 0.349 D0NJ3V 0.254
ENC004837 0.327 D0NS6H 0.254
*Note: the compound similarity was calculated by RDKIT.