Natural Product: ENC003105

NPs Basic Information

Download MOL File
Name
Deacetylmycoepoxydiene
Molecular Formula C14H16O4
IUPAC Name*
(2R,3R)-3-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-2,3-dihydropyran-6-one
SMILES
C[C@H]1[C@@H]2C=CC=C[C@H]([C@H]1[C@@H]3[C@@H](C=CC(=O)O3)O)O2
InChI
InChI=1S/C14H16O4/c1-8-10-4-2-3-5-11(17-10)13(8)14-9(15)6-7-12(16)18-14/h2-11,13-15H,1H3/t8-,9+,10-,11+,13-,14-/m0/s1
InChIKey
RTPJTLADTXRGCF-OMVNPZBFSA-N
Synonyms
Deacetylmycoepoxydiene; Deacetyl-mycoepoxydiene; PRX7MHV58V; (5S,6S)-5,6-Dihydro-5-hydroxy-6-((1R,6S,7R,8S)-8-methyl-9-oxabicyclo(4.2.1)nona-2,4-dien-7-yl)-2H-pyran-2-one; 926925-11-3; H-Pyran-2-one, 5,6-dihydro-5-hydroxy-6-((1R,6S,7R,8S)-8-methyl-9-oxabicyclo(4.2.1)nona-2,4-dien-7-yl)-, (5S,6S)-; UNII-PRX7MHV58V; 5,6-Dihydro-5beta-hydroxy-6beta-(8alpha-methyl-2alpha,7alpha-epoxycycloocta-3,5-diene-1alpha-yl)-2H-pyran-2-one
CAS 926925-11-3
PubChem CID 91885623
ChEMBL ID NA
*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: 248.27 ALogp: 1.4
HBD: 1 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 55.8 Aromatic Rings: 3
Heavy Atoms: 18 QED Weighted: 0.713

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.721 MDCK Permeability: 0.00001950
Pgp-inhibitor: 0.014 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.969 Plasma Protein Binding (PPB): 60.23%
Volume Distribution (VD): 1.714 Fu: 21.72%

ADMET: Metabolism

CYP1A2-inhibitor: 0.2 CYP1A2-substrate: 0.065
CYP2C19-inhibitor: 0.031 CYP2C19-substrate: 0.355
CYP2C9-inhibitor: 0.046 CYP2C9-substrate: 0.082
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.208
CYP3A4-inhibitor: 0.214 CYP3A4-substrate: 0.42

ADMET: Excretion

Clearance (CL): 9.973 Half-life (T1/2): 0.879

ADMET: Toxicity

hERG Blockers: 0.206 Human Hepatotoxicity (H-HT): 0.376
Drug-inuced Liver Injury (DILI): 0.258 AMES Toxicity: 0.518
Rat Oral Acute Toxicity: 0.427 Maximum Recommended Daily Dose: 0.946
Skin Sensitization: 0.354 Carcinogencity: 0.099
Eye Corrosion: 0.005 Eye Irritation: 0.025
Respiratory Toxicity: 0.394
*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
ENC002139 0.692 D02FEM 0.223
ENC003704 0.507 D0WE3O 0.181
ENC005195 0.493 D06WTZ 0.180
ENC003139 0.493 D0H0ND 0.177
ENC003623 0.457 D03DIG 0.175
ENC001867 0.405 D0B7YT 0.175
ENC003403 0.405 D0Z8EX 0.173
ENC003467 0.403 D0M6VK 0.172
ENC003465 0.403 D05ZJG 0.172
ENC005196 0.392 D03KXY 0.171
*Note: the compound similarity was calculated by RDKIT.