NPs Basic Information

Name
xylarolide
Molecular Formula C12H18O4
IUPAC Name*
4,5-dihydroxy-2-propyl-2,3,4,5-tetrahydrooxecin-10-one
SMILES
CCCC1CC(O)C(O)C=CC=CC(=O)O1
InChI
InChI=1S/C12H18O4/c1-2-5-9-8-11(14)10(13)6-3-4-7-12(15)16-9/h3-4,6-7,9-11,13-14H,2,5,8H2,1H3/b6-3+,7-4-/t9-,10+,11+/m1/s1
InChIKey
KSWHPGQTYZAFGO-UJYMPLBZSA-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: Oxocins
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Oxocins

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: 226.27 ALogp: 0.9
HBD: 2 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.698

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.509 MDCK Permeability: 0.00005500
Pgp-inhibitor: 0.99 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.014
30% Bioavailability (F30%): 0.805

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.978 Plasma Protein Binding (PPB): 67.70%
Volume Distribution (VD): 0.283 Fu: 44.79%

ADMET: Metabolism

CYP1A2-inhibitor: 0.05 CYP1A2-substrate: 0.108
CYP2C19-inhibitor: 0.087 CYP2C19-substrate: 0.117
CYP2C9-inhibitor: 0.045 CYP2C9-substrate: 0.538
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.161
CYP3A4-inhibitor: 0.101 CYP3A4-substrate: 0.218

ADMET: Excretion

Clearance (CL): 9.373 Half-life (T1/2): 0.84

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.123
Drug-inuced Liver Injury (DILI): 0.483 AMES Toxicity: 0.763
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.856
Skin Sensitization: 0.938 Carcinogencity: 0.705
Eye Corrosion: 0.871 Eye Irritation: 0.43
Respiratory Toxicity: 0.126
*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
ENC005863 0.717 D06WTZ 0.240
ENC002454 0.673 D0H0ND 0.235
ENC003241 0.571 D0Y7IU 0.226
ENC006036 0.421 D04QNO 0.226
ENC003186 0.421 D0CL9S 0.216
ENC001433 0.390 D0X5XU 0.205
ENC005861 0.378 D0R2KF 0.203
ENC004295 0.375 D0TS1Z 0.200
ENC003465 0.362 D0HR8Z 0.200
ENC003467 0.362 D09PZO 0.200
*Note: the compound similarity was calculated by RDKIT.