NPs Basic Information

Name
(+/-)-7-Hyrdoxypyrenocine M
Molecular Formula C12H18O5
IUPAC Name*
5-(hydroxymethyl)-6-(2-hydroxypentyl)-4-methoxypyran-2-one
SMILES
CCCC(CC1=C(C(=CC(=O)O1)OC)CO)O
InChI
InChI=1S/C12H18O5/c1-3-4-8(14)5-11-9(7-13)10(16-2)6-12(15)17-11/h6,8,13-14H,3-5,7H2,1-2H3
InChIKey
OCWLWZCNHFJPEG-UHFFFAOYSA-N
Synonyms
(+/-)-7-Hyrdoxypyrenocine M; CHEMBL3933517
CAS NA
PubChem CID 134138517
ChEMBL ID CHEMBL3933517
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Pyranones and derivatives

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: 242.27 ALogp: 0.0
HBD: 2 HBA: 5
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 76.0 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.785

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.803 MDCK Permeability: 0.00057336
Pgp-inhibitor: 0.002 Pgp-substrate: 0.949
Human Intestinal Absorption (HIA): 0.048 20% Bioavailability (F20%): 0.04
30% Bioavailability (F30%): 0.889

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.257 Plasma Protein Binding (PPB): 29.60%
Volume Distribution (VD): 0.778 Fu: 59.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.318 CYP1A2-substrate: 0.934
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.702
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.451
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.527
CYP3A4-inhibitor: 0.011 CYP3A4-substrate: 0.188

ADMET: Excretion

Clearance (CL): 9.802 Half-life (T1/2): 0.907

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.689
Drug-inuced Liver Injury (DILI): 0.547 AMES Toxicity: 0.083
Rat Oral Acute Toxicity: 0.025 Maximum Recommended Daily Dose: 0.124
Skin Sensitization: 0.226 Carcinogencity: 0.109
Eye Corrosion: 0.004 Eye Irritation: 0.091
Respiratory Toxicity: 0.045
*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
ENC003474 0.712 D08VYV 0.235
ENC005637 0.673 D02XJY 0.234
ENC001982 0.593 D06REO 0.221
ENC003311 0.581 D02PWM 0.221
ENC005636 0.559 D0Y3KG 0.220
ENC002732 0.517 D0Q9ON 0.220
ENC002549 0.508 D0HD9K 0.220
ENC005632 0.492 D01SAT 0.219
ENC003262 0.474 D0U5CE 0.216
ENC005635 0.441 D03LGG 0.216
*Note: the compound similarity was calculated by RDKIT.