NPs Basic Information

Name
(+/-)-Preisomide
Molecular Formula C13H21NO5
IUPAC Name*
methyl 2-[2-[(E)-5-hydroxy-3-methylpent-2-enoyl]oxazinan-6-yl]acetate
SMILES
C/C(=C\C(=O)N1CCCC(O1)CC(=O)OC)/CCO
InChI
InChI=1S/C13H21NO5/c1-10(5-7-15)8-12(16)14-6-3-4-11(19-14)9-13(17)18-2/h8,11,15H,3-7,9H2,1-2H3/b10-8+
InChIKey
ZBFYSMAOENJDBB-CSKARUKUSA-N
Synonyms
(+/-)-preisomide
CAS NA
PubChem CID 156582382
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Oxazinanes
        • Subclass: 1,2-oxazinanes
          • Direct Parent: 1,2-oxazinanes

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: 271.31 ALogp: 0.8
HBD: 1 HBA: 5
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 76.1 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.601

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.537 MDCK Permeability: 0.00007630
Pgp-inhibitor: 0.106 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.043 20% Bioavailability (F20%): 0.016
30% Bioavailability (F30%): 0.828

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.882 Plasma Protein Binding (PPB): 17.79%
Volume Distribution (VD): 0.569 Fu: 73.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.025 CYP1A2-substrate: 0.3
CYP2C19-inhibitor: 0.063 CYP2C19-substrate: 0.68
CYP2C9-inhibitor: 0.017 CYP2C9-substrate: 0.368
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.168
CYP3A4-inhibitor: 0.012 CYP3A4-substrate: 0.344

ADMET: Excretion

Clearance (CL): 7.595 Half-life (T1/2): 0.955

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.822
Drug-inuced Liver Injury (DILI): 0.507 AMES Toxicity: 0.978
Rat Oral Acute Toxicity: 0.018 Maximum Recommended Daily Dose: 0.528
Skin Sensitization: 0.921 Carcinogencity: 0.883
Eye Corrosion: 0.431 Eye Irritation: 0.72
Respiratory Toxicity: 0.047
*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
ENC006075 0.418 D0OL6O 0.258
ENC005107 0.316 D0I0EG 0.254
ENC005356 0.297 D0T5OX 0.221
ENC001036 0.286 D00SEB 0.221
ENC001581 0.280 D04FBR 0.209
ENC005598 0.280 D03KYG 0.206
ENC004483 0.273 D0X5SJ 0.206
ENC000735 0.271 D07MEH 0.204
ENC001253 0.266 D0ZI4H 0.202
ENC001719 0.265 D03ELL 0.200
*Note: the compound similarity was calculated by RDKIT.