Natural Product: ENC004512

NPs Basic Information

Download MOL File
Name
Musaolide D
Molecular Formula C12H20O3
IUPAC Name*
3-hexan-2-yl-4-(methoxymethyl)-2H-furan-5-one
SMILES
CCCCC(C)C1=C(COC)C(=O)OC1
InChI
InChI=1S/C12H20O3/c1-4-5-6-9(2)10-8-15-12(13)11(10)7-14-3/h9H,4-8H2,1-3H3
InChIKey
YTAQIKAJJPSCKR-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: Dihydrofurans
        • Subclass: Furanones
          • Direct Parent: Butenolides

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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

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NPs Physi-Chem Properties

Molecular Weight: 212.29 ALogp: 2.3
HBD: 0 HBA: 3
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 35.5 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.635

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.558 MDCK Permeability: 0.00002010
Pgp-inhibitor: 0.002 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.038
30% Bioavailability (F30%): 0.022

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.867 Plasma Protein Binding (PPB): 95.56%
Volume Distribution (VD): 3.162 Fu: 6.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.484 CYP1A2-substrate: 0.864
CYP2C19-inhibitor: 0.041 CYP2C19-substrate: 0.316
CYP2C9-inhibitor: 0.136 CYP2C9-substrate: 0.308
CYP2D6-inhibitor: 0.077 CYP2D6-substrate: 0.586
CYP3A4-inhibitor: 0.028 CYP3A4-substrate: 0.211

ADMET: Excretion

Clearance (CL): 9.327 Half-life (T1/2): 0.791

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.129
Drug-inuced Liver Injury (DILI): 0.055 AMES Toxicity: 0.03
Rat Oral Acute Toxicity: 0.939 Maximum Recommended Daily Dose: 0.095
Skin Sensitization: 0.353 Carcinogencity: 0.911
Eye Corrosion: 0.006 Eye Irritation: 0.106
Respiratory Toxicity: 0.945
*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.