Natural Product: ENC004069

NPs Basic Information

Download MOL File
Name
Penazaphilone G
Molecular Formula C46H54Cl2N2O8
IUPAC Name*
[(7S)-2-[4-[(7S)-7-acetyloxy-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butyl]-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] acetate
SMILES
CC[C@H](C)C=C(C)C=CC1=CC2=C(C(=O)[C@@](C(=O)C2=CN1CCCCN3C=C4C(=C(C(=O)[C@@](C4=O)(C)OC(=O)C)Cl)C=C3C=CC(=C[C@@H](C)CC)C)(C)OC(=O)C)Cl
InChI
InChI=1S/C46H54Cl2N2O8/c1-11-27(3)21-29(5)15-17-33-23-35-37(41(53)45(9,57-31(7)51)43(55)39(35)47)25-49(33)19-13-14-20-50-26-38-36(24-34(50)18-16-30(6)22-28(4)12-2)40(48)44(56)46(10,42(38)54)58-32(8)52/h15-18,21-28H,11-14,19-20H2,1-10H3/t27-,28-,45-,46-/m0/s1
InChIKey
GXUYGLKNAQMTRM-KNWFILBFSA-N
Synonyms
Penazaphilone G
CAS NA
PubChem CID 146682803
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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: 833.8 ALogp: 10.3
HBD: 0 HBA: 10
Rotatable Bonds: 17 Lipinski's rule of five: Rejected
Polar Surface Area: 127.0 Aromatic Rings: 4
Heavy Atoms: 58 QED Weighted: 0.061

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.367 MDCK Permeability: 0.00002910
Pgp-inhibitor: 1 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.06 20% Bioavailability (F20%): 0.978
30% Bioavailability (F30%): 0.949

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.041 Plasma Protein Binding (PPB): 82.33%
Volume Distribution (VD): 3.714 Fu: 4.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.228 CYP1A2-substrate: 0.182
CYP2C19-inhibitor: 0.895 CYP2C19-substrate: 0.876
CYP2C9-inhibitor: 0.971 CYP2C9-substrate: 0.019
CYP2D6-inhibitor: 0.912 CYP2D6-substrate: 0.01
CYP3A4-inhibitor: 0.992 CYP3A4-substrate: 0.879

ADMET: Excretion

Clearance (CL): 3.27 Half-life (T1/2): 0.119

ADMET: Toxicity

hERG Blockers: 0.789 Human Hepatotoxicity (H-HT): 0.987
Drug-inuced Liver Injury (DILI): 0.959 AMES Toxicity: 0.908
Rat Oral Acute Toxicity: 0.184 Maximum Recommended Daily Dose: 0.853
Skin Sensitization: 0.975 Carcinogencity: 0.477
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.949
*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
ENC002463 0.497 D0WY9N 0.190
ENC001870 0.466 D0B1IP 0.189
ENC006052 0.460 D09HNR 0.180
ENC003220 0.451 D0MY8N 0.177
ENC003605 0.448 D06LNW 0.176
ENC003676 0.400 D0K3WO 0.174
ENC005593 0.397 D05QDC 0.170
ENC006053 0.396 D06BLQ 0.170
ENC001841 0.373 D0N1FS 0.168
ENC006054 0.365 D00KRT 0.168
*Note: the compound similarity was calculated by RDKIT.