NPs Basic Information

Name
Irpexolaceus G
Molecular Formula C15H20O2
IUPAC Name*
6,8,8-trimethyl-1,4,5,6,6a,7-hexahydroazuleno[4,5-c]furan-3-one
SMILES
CC1CCC2=C(COC2=O)C2=CC(C)(C)CC21
InChI
InChI=1S/C15H20O2/c1-9-4-5-10-13(8-17-14(10)16)12-7-15(2,3)6-11(9)12/h7,9,11H,4-6,8H2,1-3H3/t9-,11-/m1/s1
InChIKey
TTWZGFVVSYJKKX-MWLCHTKSSA-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: Organoheterocyclic compou
      • Class: Dihydrofurans
        • Subclass: Furanones
          • Direct Parent: Butenolides

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: 232.32 ALogp: 3.2
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 3
Heavy Atoms: 17 QED Weighted: 0.59

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.69 MDCK Permeability: 0.00002930
Pgp-inhibitor: 0.003 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.195 Plasma Protein Binding (PPB): 97.50%
Volume Distribution (VD): 3.277 Fu: 2.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.348 CYP1A2-substrate: 0.776
CYP2C19-inhibitor: 0.104 CYP2C19-substrate: 0.218
CYP2C9-inhibitor: 0.458 CYP2C9-substrate: 0.894
CYP2D6-inhibitor: 0.104 CYP2D6-substrate: 0.872
CYP3A4-inhibitor: 0.038 CYP3A4-substrate: 0.221

ADMET: Excretion

Clearance (CL): 11.67 Half-life (T1/2): 0.277

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.31
Drug-inuced Liver Injury (DILI): 0.08 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.65 Maximum Recommended Daily Dose: 0.565
Skin Sensitization: 0.241 Carcinogencity: 0.653
Eye Corrosion: 0.003 Eye Irritation: 0.023
Respiratory Toxicity: 0.945
*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
ENC004581 1.000 D0G6AB 0.267
ENC004575 1.000 D0F2AK 0.253
ENC004582 1.000 D04ATM 0.247
ENC003682 0.516 D0K7LU 0.247
ENC002407 0.391 D0A2AJ 0.244
ENC003151 0.324 D0G8BV 0.233
ENC003248 0.306 D0D2VS 0.227
ENC001408 0.304 D0H1QY 0.226
ENC002920 0.295 D0C7JF 0.225
ENC001817 0.294 D0CZ1Q 0.224
*Note: the compound similarity was calculated by RDKIT.