NPs Basic Information

Name
Euryfuran
Molecular Formula C15H22O
IUPAC Name*
(5aR,9aR)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran
SMILES
C[C@@]12CCCC([C@H]1CCC3=COC=C23)(C)C
InChI
InChI=1S/C15H22O/c1-14(2)7-4-8-15(3)12-10-16-9-11(12)5-6-13(14)15/h9-10,13H,4-8H2,1-3H3/t13-,15+/m1/s1
InChIKey
MPZXOTRFHATPCS-HIFRSBDPSA-N
Synonyms
Euryfuran; 79895-94-6; (-)-Euryfuran; (?)-Euryfuran; Naphtho(1,2-c)furan, 4,5,5a,6,7,8,9,9a-octahydro-6,6,9a-trimethyl-, (5aR,9aR)-; CHEMBL491192; DTXSID10229947
CAS 79895-94-6
PubChem CID 157588
ChEMBL ID CHEMBL491192
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthofurans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthofurans

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: 218.33 ALogp: 5.0
HBD: 0 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 13.1 Aromatic Rings: 3
Heavy Atoms: 16 QED Weighted: 0.606

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.621 MDCK Permeability: 0.00001700
Pgp-inhibitor: 0.009 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.107
30% Bioavailability (F30%): 0.964

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.111 Plasma Protein Binding (PPB): 97.24%
Volume Distribution (VD): 2.154 Fu: 2.89%

ADMET: Metabolism

CYP1A2-inhibitor: 0.347 CYP1A2-substrate: 0.824
CYP2C19-inhibitor: 0.558 CYP2C19-substrate: 0.677
CYP2C9-inhibitor: 0.323 CYP2C9-substrate: 0.712
CYP2D6-inhibitor: 0.759 CYP2D6-substrate: 0.906
CYP3A4-inhibitor: 0.175 CYP3A4-substrate: 0.239

ADMET: Excretion

Clearance (CL): 7.781 Half-life (T1/2): 0.198

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.097
Drug-inuced Liver Injury (DILI): 0.029 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.952 Maximum Recommended Daily Dose: 0.798
Skin Sensitization: 0.254 Carcinogencity: 0.761
Eye Corrosion: 0.293 Eye Irritation: 0.95
Respiratory Toxicity: 0.966
*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
ENC005235 0.614 D01CKY 0.373
ENC002492 0.462 D0P6VV 0.263
ENC000956 0.419 D0Z1XD 0.262
ENC001075 0.394 D0H1QY 0.254
ENC002921 0.385 D0F1UL 0.253
ENC001070 0.370 D09IPV 0.247
ENC002543 0.365 D04GJN 0.242
ENC002491 0.365 D0G8BV 0.239
ENC001452 0.362 D07BSQ 0.239
ENC003350 0.357 D0K0EK 0.238
*Note: the compound similarity was calculated by RDKIT.