NPs Basic Information

Name
Musaone B
Molecular Formula C14H18O3
IUPAC Name*
8-ethyl-7-hydroxy-2-propyl-2,3-dihydrochromen-4-one
SMILES
CCCC1CC(=O)c2ccc(O)c(CC)c2O1
InChI
InChI=1S/C14H18O3/c1-3-5-9-8-13(16)11-6-7-12(15)10(4-2)14(11)17-9/h6-7,9,15H,3-5,8H2,1-2H3/t9-/m1/s1
InChIKey
YXRKOKCXPQJNPL-SECBINFHSA-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: 234.29 ALogp: 3.1
HBD: 1 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.863

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.543 MDCK Permeability: 0.00002380
Pgp-inhibitor: 0.006 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.367 Plasma Protein Binding (PPB): 94.90%
Volume Distribution (VD): 0.345 Fu: 4.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.926 CYP1A2-substrate: 0.843
CYP2C19-inhibitor: 0.786 CYP2C19-substrate: 0.245
CYP2C9-inhibitor: 0.542 CYP2C9-substrate: 0.793
CYP2D6-inhibitor: 0.864 CYP2D6-substrate: 0.795
CYP3A4-inhibitor: 0.249 CYP3A4-substrate: 0.207

ADMET: Excretion

Clearance (CL): 9.516 Half-life (T1/2): 0.465

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.137
Drug-inuced Liver Injury (DILI): 0.25 AMES Toxicity: 0.165
Rat Oral Acute Toxicity: 0.404 Maximum Recommended Daily Dose: 0.595
Skin Sensitization: 0.472 Carcinogencity: 0.757
Eye Corrosion: 0.004 Eye Irritation: 0.241
Respiratory Toxicity: 0.489
*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
ENC004568 0.500 D04JHN 0.259
ENC004979 0.386 D02NSF 0.253
ENC004507 0.357 D03DJL 0.252
ENC004179 0.355 D0N1WU 0.247
ENC005781 0.352 D0YF3X 0.247
ENC002309 0.349 D07MGA 0.241
ENC002572 0.347 D0X3FX 0.237
ENC002573 0.347 D0L7AS 0.235
ENC002310 0.333 D03YVO 0.235
ENC003320 0.333 D0R9EQ 0.232
*Note: the compound similarity was calculated by RDKIT.