NPs Basic Information

Name
4-O-methyl CJ-12,371
Molecular Formula C21H18O4
IUPAC Name*
8'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-7,8-dihydro-6H-naphthalene]-1'-ol
SMILES
COC1CCC2(Oc3cccc4cccc(c34)O2)c2cccc(O)c21
InChI
InChI=1S/C21H18O4/c1-23-16-11-12-21(14-7-4-8-15(22)20(14)16)24-17-9-2-5-13-6-3-10-18(25-21)19(13)17/h2-10,16,22H,11-12H2,1H3/t16-/m0/s1
InChIKey
VOUMQFKWNJSDCU-INIZCTEOSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Tetralins
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Tetralins

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: 334.37 ALogp: 4.7
HBD: 1 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 47.9 Aromatic Rings: 5
Heavy Atoms: 25 QED Weighted: 0.672

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.92 MDCK Permeability: 0.00001820
Pgp-inhibitor: 0.192 Pgp-substrate: 0.042
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.276 Plasma Protein Binding (PPB): 98.14%
Volume Distribution (VD): 0.854 Fu: 1.02%

ADMET: Metabolism

CYP1A2-inhibitor: 0.585 CYP1A2-substrate: 0.791
CYP2C19-inhibitor: 0.903 CYP2C19-substrate: 0.666
CYP2C9-inhibitor: 0.871 CYP2C9-substrate: 0.913
CYP2D6-inhibitor: 0.635 CYP2D6-substrate: 0.551
CYP3A4-inhibitor: 0.769 CYP3A4-substrate: 0.773

ADMET: Excretion

Clearance (CL): 5.314 Half-life (T1/2): 0.416

ADMET: Toxicity

hERG Blockers: 0.055 Human Hepatotoxicity (H-HT): 0.501
Drug-inuced Liver Injury (DILI): 0.511 AMES Toxicity: 0.965
Rat Oral Acute Toxicity: 0.621 Maximum Recommended Daily Dose: 0.19
Skin Sensitization: 0.864 Carcinogencity: 0.906
Eye Corrosion: 0.003 Eye Irritation: 0.665
Respiratory Toxicity: 0.921
*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
ENC005524 1.000 D06TJJ 0.306
ENC005582 0.810 D08CCE 0.291
ENC001112 0.810 D02NTO 0.271
ENC001956 0.682 D04DKH 0.264
ENC003746 0.587 D03KQF 0.262
ENC000996 0.554 D0H8QL 0.260
ENC003201 0.551 D0H6TP 0.258
ENC003199 0.543 D09WKB 0.257
ENC002530 0.543 D01AXB 0.250
ENC005548 0.527 D0H5LK 0.250
*Note: the compound similarity was calculated by RDKIT.