Natural Product: ENC004037

NPs Basic Information

Download MOL File
Name
Fusolanone A
Molecular Formula C16H24O3
IUPAC Name*
2-[(E,4S,6S)-4,6-dimethyloct-2-en-2-yl]-6-methoxypyran-4-one
SMILES
CC[C@H](C)C[C@H](C)/C=C(\C)/C1=CC(=O)C=C(O1)OC
InChI
InChI=1S/C16H24O3/c1-6-11(2)7-12(3)8-13(4)15-9-14(17)10-16(18-5)19-15/h8-12H,6-7H2,1-5H3/b13-8+/t11-,12-/m0/s1
InChIKey
RLXRXFFPUSMRGH-VKXYGBLQSA-N
Synonyms
Fusolanone A
CAS NA
PubChem CID 146682368
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Aromatic monoterpenoids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 264.36 ALogp: 4.6
HBD: 0 HBA: 3
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 35.5 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.746

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.675 MDCK Permeability: 0.00001870
Pgp-inhibitor: 0.967 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.855
30% Bioavailability (F30%): 0.974

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.075 Plasma Protein Binding (PPB): 91.26%
Volume Distribution (VD): 2.993 Fu: 6.81%

ADMET: Metabolism

CYP1A2-inhibitor: 0.897 CYP1A2-substrate: 0.927
CYP2C19-inhibitor: 0.908 CYP2C19-substrate: 0.87
CYP2C9-inhibitor: 0.812 CYP2C9-substrate: 0.68
CYP2D6-inhibitor: 0.056 CYP2D6-substrate: 0.451
CYP3A4-inhibitor: 0.493 CYP3A4-substrate: 0.487

ADMET: Excretion

Clearance (CL): 6.002 Half-life (T1/2): 0.231

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.889
Drug-inuced Liver Injury (DILI): 0.866 AMES Toxicity: 0.118
Rat Oral Acute Toxicity: 0.046 Maximum Recommended Daily Dose: 0.232
Skin Sensitization: 0.157 Carcinogencity: 0.442
Eye Corrosion: 0.05 Eye Irritation: 0.129
Respiratory Toxicity: 0.923
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.