NPs Basic Information

Name
Peniaphilone G
Molecular Formula C19H23ClO5
IUPAC Name*
5-chloro-7,8-dihydroxy-3-(7-hydroxy-3,5-dimethylhepta-1,3-dienyl)-7-methyl-8H-isochromen-6-one
SMILES
CC(C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2=CO1)=CC(C)CCO
InChI
InChI=1S/C19H23ClO5/c1-11(8-12(2)6-7-21)4-5-13-9-14-15(10-25-13)17(22)19(3,24)18(23)16(14)20/h4-5,8-10,12,17,21-22,24H,6-7H2,1-3H3/b5-4+,11-8+/t12-,17+,19+/m0/s1
InChIKey
WKFNTGYMPDIKSO-GKYMLKQCSA-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: Azaphilones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Azaphilones

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: 366.84 ALogp: 2.5
HBD: 3 HBA: 5
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 2
Heavy Atoms: 25 QED Weighted: 0.65

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.797 MDCK Permeability: 0.00002200
Pgp-inhibitor: 0.001 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.139 20% Bioavailability (F20%): 0.071
30% Bioavailability (F30%): 0.132

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.954 Plasma Protein Binding (PPB): 82.69%
Volume Distribution (VD): 2.129 Fu: 15.26%

ADMET: Metabolism

CYP1A2-inhibitor: 0.485 CYP1A2-substrate: 0.219
CYP2C19-inhibitor: 0.302 CYP2C19-substrate: 0.714
CYP2C9-inhibitor: 0.161 CYP2C9-substrate: 0.066
CYP2D6-inhibitor: 0.217 CYP2D6-substrate: 0.056
CYP3A4-inhibitor: 0.782 CYP3A4-substrate: 0.557

ADMET: Excretion

Clearance (CL): 3.157 Half-life (T1/2): 0.68

ADMET: Toxicity

hERG Blockers: 0.325 Human Hepatotoxicity (H-HT): 0.923
Drug-inuced Liver Injury (DILI): 0.233 AMES Toxicity: 0.57
Rat Oral Acute Toxicity: 0.862 Maximum Recommended Daily Dose: 0.96
Skin Sensitization: 0.947 Carcinogencity: 0.85
Eye Corrosion: 0.003 Eye Irritation: 0.013
Respiratory Toxicity: 0.963
*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
ENC005436 1.000 D0C8HR 0.197
ENC001876 0.819 D02GAC 0.195
ENC005437 0.750 D0E9KA 0.192
ENC002178 0.635 D0R6RC 0.186
ENC005431 0.614 D0H6VY 0.184
ENC005433 0.535 D0F1EX 0.183
ENC005595 0.527 D07DVK 0.183
ENC002612 0.511 D0S7WX 0.181
ENC001875 0.489 D05QDC 0.180
ENC005878 0.484 D0J2NK 0.177
*Note: the compound similarity was calculated by RDKIT.