NPs Basic Information

Name
xylariaone A1
Molecular Formula C18H16O4
IUPAC Name*
4,5-dihydroxy-3-methoxy-2,5-diphenylcyclopent-2-en-1-one
SMILES
COC1=C(c2ccccc2)C(=O)C(O)(c2ccccc2)C1O
InChI
InChI=1S/C18H16O4/c1-22-15-14(12-8-4-2-5-9-12)16(19)18(21,17(15)20)13-10-6-3-7-11-13/h2-11,17,20-21H,1H3/t17-,18-/m1/s1
InChIKey
OPEADBKTXWEBIK-QZTJIDSGSA-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: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzene and substituted d

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: 296.32 ALogp: 1.9
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.913

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.846 MDCK Permeability: 0.00007650
Pgp-inhibitor: 0.003 Pgp-substrate: 0.903
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.635 Plasma Protein Binding (PPB): 90.06%
Volume Distribution (VD): 1.072 Fu: 11.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.027 CYP1A2-substrate: 0.113
CYP2C19-inhibitor: 0.059 CYP2C19-substrate: 0.933
CYP2C9-inhibitor: 0.062 CYP2C9-substrate: 0.037
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.111
CYP3A4-inhibitor: 0.087 CYP3A4-substrate: 0.929

ADMET: Excretion

Clearance (CL): 3.154 Half-life (T1/2): 0.104

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.344
Drug-inuced Liver Injury (DILI): 0.981 AMES Toxicity: 0.29
Rat Oral Acute Toxicity: 0.925 Maximum Recommended Daily Dose: 0.034
Skin Sensitization: 0.151 Carcinogencity: 0.046
Eye Corrosion: 0.004 Eye Irritation: 0.053
Respiratory Toxicity: 0.118
*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
D0E4DW 0.444
D0J5YC 0.419
D09VXM 0.402
D0M9DC 0.400
D08FTG 0.388
D0G1VX 0.380
D0B1FE 0.363
D07VHR 0.362
D04BNP 0.360
D04DXN 0.357
*Note: the compound similarity was calculated by RDKIT.