NPs Basic Information

Name
Alternariainol F
Molecular Formula C13H14O5
IUPAC Name*
2-acetyl-7-hydroxy-8-(methoxymethyl)-2,3-dihydrochromen-4-one
SMILES
COCc1c(O)ccc2c1OC(C(C)=O)CC2=O
InChI
InChI=1S/C13H14O5/c1-7(14)12-5-11(16)8-3-4-10(15)9(6-17-2)13(8)18-12/h3-4,12,15H,5-6H2,1-2H3
InChIKey
OWWDUPVDBBQEFE-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: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Chromones

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: 250.25 ALogp: 1.5
HBD: 1 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 72.8 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.888

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.837 MDCK Permeability: 0.00000953
Pgp-inhibitor: 0.003 Pgp-substrate: 0.085
Human Intestinal Absorption (HIA): 0.038 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.967

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.047 Plasma Protein Binding (PPB): 64.57%
Volume Distribution (VD): 1.027 Fu: 46.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.72 CYP1A2-substrate: 0.934
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.311
CYP2C9-inhibitor: 0.066 CYP2C9-substrate: 0.398
CYP2D6-inhibitor: 0.022 CYP2D6-substrate: 0.327
CYP3A4-inhibitor: 0.019 CYP3A4-substrate: 0.256

ADMET: Excretion

Clearance (CL): 4.047 Half-life (T1/2): 0.851

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.606
Drug-inuced Liver Injury (DILI): 0.824 AMES Toxicity: 0.774
Rat Oral Acute Toxicity: 0.284 Maximum Recommended Daily Dose: 0.076
Skin Sensitization: 0.484 Carcinogencity: 0.629
Eye Corrosion: 0.003 Eye Irritation: 0.071
Respiratory Toxicity: 0.417
*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
ENC004508 0.500 D07MGA 0.264
ENC005941 0.397 D0U0OT 0.254
ENC004808 0.353 D04JHN 0.253
ENC005940 0.353 D0F7CS 0.248
ENC003237 0.347 D02NSF 0.247
ENC002309 0.338 D03SKD 0.239
ENC006045 0.333 D07JGT 0.234
ENC004980 0.329 D0Y6KO 0.234
ENC005190 0.329 D0X3FX 0.232
ENC005781 0.324 D0X5KF 0.231
*Note: the compound similarity was calculated by RDKIT.