NPs Basic Information

Name
Pestaloporinate E
Molecular Formula C20H32O6
IUPAC Name*
(6,7,13-trimethoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl)acetate
SMILES
COC1C=C(C)CC(OC(C)=O)C23OC(OC)C(C1OC)C2CC3(C)C
InChI
InChI=1S/C20H32O6/c1-11-8-14(22-5)17(23-6)16-13-10-19(3,4)20(13,26-18(16)24-7)15(9-11)25-12(2)21/h8,13-18H,9-10H2,1-7H3/b11-8+/t13-,14-,15+,16+,17+,18-,20-/m1/s1
InChIKey
SAIPGNSFDADHGQ-VGLFAEJMSA-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: Oxepanes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Oxepanes

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: 368.47 ALogp: 2.7
HBD: 0 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 63.2 Aromatic Rings: 3
Heavy Atoms: 26 QED Weighted: 0.559

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.708 MDCK Permeability: 0.00001900
Pgp-inhibitor: 0.989 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.041 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.48

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.474 Plasma Protein Binding (PPB): 45.06%
Volume Distribution (VD): 1.576 Fu: 45.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.008 CYP1A2-substrate: 0.127
CYP2C19-inhibitor: 0.008 CYP2C19-substrate: 0.878
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.031
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.306
CYP3A4-inhibitor: 0.051 CYP3A4-substrate: 0.409

ADMET: Excretion

Clearance (CL): 5.436 Half-life (T1/2): 0.062

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.417
Drug-inuced Liver Injury (DILI): 0.749 AMES Toxicity: 0.228
Rat Oral Acute Toxicity: 0.771 Maximum Recommended Daily Dose: 0.034
Skin Sensitization: 0.047 Carcinogencity: 0.05
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.22
*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
D07DIM 0.250
D0E9KA 0.226
D09NNA 0.224
D0X7XG 0.216
D0H2MO 0.213
D0R2KY 0.213
D04SFH 0.211
D09WYX 0.206
D03ZZK 0.206
D0W2EK 0.206
*Note: the compound similarity was calculated by RDKIT.