NPs Basic Information

Name
dehydropestalotin
Molecular Formula C11H16O4
IUPAC Name*
6-(1-hydroxypentyl)-4-methoxypyran-2-one
SMILES
CCCCC(O)c1cc(OC)cc(=O)o1
InChI
InChI=1S/C11H16O4/c1-3-4-5-9(12)10-6-8(14-2)7-11(13)15-10/h6-7,9,12H,3-5H2,1-2H3
InChIKey
FWFKXWDSIIPMJT-UHFFFAOYSA-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: 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: 212.24 ALogp: 1.9
HBD: 1 HBA: 4
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 59.7 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.814

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.791 MDCK Permeability: 0.00003680
Pgp-inhibitor: 0.047 Pgp-substrate: 0.73
Human Intestinal Absorption (HIA): 0.029 20% Bioavailability (F20%): 0.368
30% Bioavailability (F30%): 0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.541 Plasma Protein Binding (PPB): 82.26%
Volume Distribution (VD): 0.741 Fu: 24.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.583 CYP1A2-substrate: 0.952
CYP2C19-inhibitor: 0.252 CYP2C19-substrate: 0.702
CYP2C9-inhibitor: 0.1 CYP2C9-substrate: 0.881
CYP2D6-inhibitor: 0.019 CYP2D6-substrate: 0.876
CYP3A4-inhibitor: 0.022 CYP3A4-substrate: 0.288

ADMET: Excretion

Clearance (CL): 10.329 Half-life (T1/2): 0.735

ADMET: Toxicity

hERG Blockers: 0.049 Human Hepatotoxicity (H-HT): 0.272
Drug-inuced Liver Injury (DILI): 0.193 AMES Toxicity: 0.03
Rat Oral Acute Toxicity: 0.099 Maximum Recommended Daily Dose: 0.292
Skin Sensitization: 0.365 Carcinogencity: 0.074
Eye Corrosion: 0.248 Eye Irritation: 0.857
Respiratory Toxicity: 0.119
*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
ENC006023 0.783 D02XJY 0.286
ENC003693 0.735 D0T1LK 0.284
ENC006022 0.717 D09GYT 0.246
ENC005859 0.647 D04UTT 0.240
ENC005860 0.647 D0DJ1B 0.239
ENC002737 0.560 D00XWD 0.238
ENC005908 0.528 D05CKR 0.236
ENC005618 0.484 D02HXS 0.229
ENC002549 0.476 D0D1DI 0.220
ENC002733 0.459 D0Q1IT 0.220
*Note: the compound similarity was calculated by RDKIT.