Natural Product: ENC002139

NPs Basic Information

Download MOL File
Name
Mycoepoxydiene
Molecular Formula C16H18O5
IUPAC Name*
[(2S,3S)-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILES
C[C@@H]1[C@H]2C=CC=C[C@@H]([C@@H]1[C@H]3[C@H](C=CC(=O)O3)OC(=O)C)O2
InChI
InChI=1S/C16H18O5/c1-9-11-5-3-4-6-12(20-11)15(9)16-13(19-10(2)17)7-8-14(18)21-16/h3-9,11-13,15-16H,1-2H3/t9-,11-,12+,13+,15-,16-/m1/s1
InChIKey
MQZRLGPPQPUHBI-SUVXLDSESA-N
Synonyms
Mycoepoxydiene; CHEMBL1290053; DTXSID101036970; [(2S,3S)-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CAS 221898-91-5
PubChem CID 11300750
ChEMBL ID CHEMBL1290053
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Dihydropyranones

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: 290.31 ALogp: 2.0
HBD: 0 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 61.8 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.729

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.67 MDCK Permeability: 0.00003710
Pgp-inhibitor: 0.899 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.097 20% Bioavailability (F20%): 0.904
30% Bioavailability (F30%): 0.931

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.948 Plasma Protein Binding (PPB): 19.63%
Volume Distribution (VD): 0.676 Fu: 62.69%

ADMET: Metabolism

CYP1A2-inhibitor: 0.117 CYP1A2-substrate: 0.055
CYP2C19-inhibitor: 0.024 CYP2C19-substrate: 0.116
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.025
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.121
CYP3A4-inhibitor: 0.118 CYP3A4-substrate: 0.367

ADMET: Excretion

Clearance (CL): 8.996 Half-life (T1/2): 0.861

ADMET: Toxicity

hERG Blockers: 0.166 Human Hepatotoxicity (H-HT): 0.197
Drug-inuced Liver Injury (DILI): 0.134 AMES Toxicity: 0.763
Rat Oral Acute Toxicity: 0.942 Maximum Recommended Daily Dose: 0.925
Skin Sensitization: 0.97 Carcinogencity: 0.212
Eye Corrosion: 0.185 Eye Irritation: 0.2
Respiratory Toxicity: 0.968
*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
ENC003105 0.692 D0T6WT 0.239
ENC003704 0.639 D02FEM 0.235
ENC005196 0.475 D06WTZ 0.209
ENC005194 0.470 D0FX2Q 0.208
ENC005195 0.440 D0H0ND 0.205
ENC003139 0.440 D0M6VK 0.204
ENC003827 0.400 D04LHJ 0.202
ENC003825 0.400 D0P1WA 0.198
ENC003826 0.400 D0D4IH 0.196
ENC003623 0.392 D0OL7F 0.194
*Note: the compound similarity was calculated by RDKIT.