NPs Basic Information

Name
4-(5,7-dimethoxy-4-oxo-4H-chromen-2-yl)butanoic acid methyl ester
Molecular Formula C16H18O6
IUPAC Name*
methyl4-(5,7-dimethoxy-4-oxochromen-2-yl)butanoate
SMILES
COC(=O)CCCc1cc(=O)c2c(OC)cc(OC)cc2o1
InChI
InChI=1S/C16H18O6/c1-19-11-8-13(20-2)16-12(17)7-10(22-14(16)9-11)5-4-6-15(18)21-3/h7-9H,4-6H2,1-3H3
InChIKey
MEUIWSAUSPWBGY-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: 306.31 ALogp: 2.3
HBD: 0 HBA: 6
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 75.0 Aromatic Rings: 2
Heavy Atoms: 22 QED Weighted: 0.764

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.681 MDCK Permeability: 0.00004520
Pgp-inhibitor: 0.951 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.884

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.924 Plasma Protein Binding (PPB): 77.24%
Volume Distribution (VD): 0.827 Fu: 20.62%

ADMET: Metabolism

CYP1A2-inhibitor: 0.977 CYP1A2-substrate: 0.955
CYP2C19-inhibitor: 0.922 CYP2C19-substrate: 0.839
CYP2C9-inhibitor: 0.727 CYP2C9-substrate: 0.91
CYP2D6-inhibitor: 0.158 CYP2D6-substrate: 0.912
CYP3A4-inhibitor: 0.622 CYP3A4-substrate: 0.436

ADMET: Excretion

Clearance (CL): 6.419 Half-life (T1/2): 0.803

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.433
Drug-inuced Liver Injury (DILI): 0.628 AMES Toxicity: 0.371
Rat Oral Acute Toxicity: 0.053 Maximum Recommended Daily Dose: 0.581
Skin Sensitization: 0.348 Carcinogencity: 0.032
Eye Corrosion: 0.009 Eye Irritation: 0.184
Respiratory Toxicity: 0.082
*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
ENC000982 0.500 D06GCK 0.354
ENC002363 0.488 D0G4KG 0.295
ENC004526 0.474 D0A8FB 0.287
ENC000962 0.451 D02XJY 0.279
ENC004527 0.439 D09DHY 0.270
ENC003380 0.432 D05CKR 0.267
ENC002205 0.432 D0AO5H 0.266
ENC005633 0.418 D0VU8Q 0.265
ENC004525 0.418 D09MWJ 0.261
ENC006013 0.417 D0C1SF 0.260
*Note: the compound similarity was calculated by RDKIT.