NPs Basic Information

Name
Musaone A
Molecular Formula C15H20O3
IUPAC Name*
1-(3-ethyl-2,4-dihydroxyphenyl)-2-methylhex-2-en-1-one
SMILES
CCCC=C(C)C(=O)c1ccc(O)c(CC)c1O
InChI
InChI=1S/C15H20O3/c1-4-6-7-10(3)14(17)12-8-9-13(16)11(5-2)15(12)18/h7-9,16,18H,4-6H2,1-3H3/b10-7+
InChIKey
VMFGXFJBIITQSK-JXMROGBWSA-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: Phenylpropanes
          • Direct Parent: Phenylpropanes

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: 248.32 ALogp: 3.6
HBD: 2 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 1
Heavy Atoms: 18 QED Weighted: 0.603

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.578 MDCK Permeability: 0.00002500
Pgp-inhibitor: 0.002 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.024

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.211 Plasma Protein Binding (PPB): 99.24%
Volume Distribution (VD): 0.636 Fu: 1.21%

ADMET: Metabolism

CYP1A2-inhibitor: 0.913 CYP1A2-substrate: 0.91
CYP2C19-inhibitor: 0.314 CYP2C19-substrate: 0.197
CYP2C9-inhibitor: 0.721 CYP2C9-substrate: 0.793
CYP2D6-inhibitor: 0.831 CYP2D6-substrate: 0.431
CYP3A4-inhibitor: 0.642 CYP3A4-substrate: 0.218

ADMET: Excretion

Clearance (CL): 6.139 Half-life (T1/2): 0.463

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.033
Drug-inuced Liver Injury (DILI): 0.176 AMES Toxicity: 0.328
Rat Oral Acute Toxicity: 0.286 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.352 Carcinogencity: 0.088
Eye Corrosion: 0.007 Eye Irritation: 0.89
Respiratory Toxicity: 0.124
*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
ENC002568 0.409 D0Y6KO 0.288
ENC001585 0.365 D0YF3X 0.278
ENC003717 0.361 D0J1VY 0.277
ENC004090 0.361 D01WJL 0.262
ENC003326 0.359 D0C4YC 0.262
ENC004508 0.357 D0BA6T 0.261
ENC004195 0.356 D0V9EN 0.258
ENC004196 0.356 D0U0OT 0.257
ENC004219 0.346 D06TNL 0.256
ENC004218 0.346 D0U5CE 0.253
*Note: the compound similarity was calculated by RDKIT.