NPs Basic Information

Name
7-(γ,γ-dimethylallyloxy)-5-methoxy-4-methylcoumarin
Molecular Formula C16H18O4
IUPAC Name*
4-methoxy-5-methyl-7-(3-methylbut-2-enoxy)chromen-2-one
SMILES
COc1cc(=O)oc2cc(OCC=C(C)C)cc(C)c12
InChI
InChI=1S/C16H18O4/c1-10(2)5-6-19-12-7-11(3)16-13(18-4)9-15(17)20-14(16)8-12/h5,7-9H,6H2,1-4H3
InChIKey
GDICQVNBLOTPQY-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: Phenylpropanoids and poly
      • Class: Coumarins and derivatives
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Coumarins 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: 274.32 ALogp: 3.5
HBD: 0 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 48.7 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.619

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.767 MDCK Permeability: 0.00002000
Pgp-inhibitor: 0.024 Pgp-substrate: 0.014
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.265
30% Bioavailability (F30%): 0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.059 Plasma Protein Binding (PPB): 77.96%
Volume Distribution (VD): 1.311 Fu: 11.04%

ADMET: Metabolism

CYP1A2-inhibitor: 0.939 CYP1A2-substrate: 0.939
CYP2C19-inhibitor: 0.865 CYP2C19-substrate: 0.516
CYP2C9-inhibitor: 0.659 CYP2C9-substrate: 0.896
CYP2D6-inhibitor: 0.403 CYP2D6-substrate: 0.893
CYP3A4-inhibitor: 0.433 CYP3A4-substrate: 0.262

ADMET: Excretion

Clearance (CL): 13.75 Half-life (T1/2): 0.348

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.947
Drug-inuced Liver Injury (DILI): 0.613 AMES Toxicity: 0.102
Rat Oral Acute Toxicity: 0.021 Maximum Recommended Daily Dose: 0.101
Skin Sensitization: 0.43 Carcinogencity: 0.518
Eye Corrosion: 0.021 Eye Irritation: 0.947
Respiratory Toxicity: 0.323
*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 0.678 D06GCK 0.292
ENC002958 0.455 D0FA2O 0.291
ENC006013 0.449 D0G4KG 0.271
ENC003879 0.432 D06BLQ 0.267
ENC004833 0.411 D0S5CH 0.266
ENC001442 0.402 D0B1IP 0.250
ENC005277 0.398 D0A8FB 0.243
ENC002205 0.395 D05QDC 0.240
ENC003430 0.395 D07TWN 0.237
ENC004845 0.395 D0O6KE 0.235
*Note: the compound similarity was calculated by RDKIT.