NPs Basic Information

Name
Phomasparapyrone A
Molecular Formula C10H12O5
IUPAC Name*
[5-(1-hydroxyethyl)-4-oxopyran-2-yl]methylacetate
SMILES
CC(=O)OCc1cc(=O)c(C(C)O)co1
InChI
InChI=1S/C10H12O5/c1-6(11)9-5-15-8(3-10(9)13)4-14-7(2)12/h3,5-6,11H,4H2,1-2H3/t6-/m0/s1
InChIKey
SGLRVSFTIATBPZ-LURJTMIESA-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: 212.2 ALogp: 0.8
HBD: 1 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 76.7 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.761

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.616 MDCK Permeability: 0.00009430
Pgp-inhibitor: 0.001 Pgp-substrate: 0.054
Human Intestinal Absorption (HIA): 0.133 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.255

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.945 Plasma Protein Binding (PPB): 41.05%
Volume Distribution (VD): 0.407 Fu: 68.04%

ADMET: Metabolism

CYP1A2-inhibitor: 0.17 CYP1A2-substrate: 0.179
CYP2C19-inhibitor: 0.04 CYP2C19-substrate: 0.307
CYP2C9-inhibitor: 0.018 CYP2C9-substrate: 0.372
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.233
CYP3A4-inhibitor: 0.007 CYP3A4-substrate: 0.32

ADMET: Excretion

Clearance (CL): 4.427 Half-life (T1/2): 0.848

ADMET: Toxicity

hERG Blockers: 0.117 Human Hepatotoxicity (H-HT): 0.171
Drug-inuced Liver Injury (DILI): 0.434 AMES Toxicity: 0.141
Rat Oral Acute Toxicity: 0.27 Maximum Recommended Daily Dose: 0.237
Skin Sensitization: 0.133 Carcinogencity: 0.772
Eye Corrosion: 0.004 Eye Irritation: 0.101
Respiratory Toxicity: 0.035
*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
ENC005612 0.600 D06REO 0.238
ENC003614 0.531 D02XJY 0.236
ENC004766 0.471 D0L5FY 0.225
ENC006095 0.373 D0ZK8H 0.224
ENC006096 0.364 D0HD9K 0.221
ENC002730 0.350 D0O6KE 0.220
ENC006118 0.349 D07WZH 0.219
ENC003990 0.343 D01PLN 0.217
ENC000101 0.340 D01ZEC 0.214
ENC005024 0.339 D0P5CD 0.213
*Note: the compound similarity was calculated by RDKIT.