Natural Product: ENC003099

NPs Basic Information

Download MOL File
Name
Laciniata furanone F
Molecular Formula C14H20O3
IUPAC Name*
(2R,5R)-2-[(2S)-5-ethenyl-5-methyloxolan-2-yl]-5-prop-1-en-2-yloxolan-3-one
SMILES
CC(=C)[C@H]1CC(=O)[C@H](O1)[C@@H]2CCC(O2)(C)C=C
InChI
InChI=1S/C14H20O3/c1-5-14(4)7-6-11(17-14)13-10(15)8-12(16-13)9(2)3/h5,11-13H,1-2,6-8H2,3-4H3/t11-,12+,13-,14?/m0/s1
InChIKey
JFVWSTQFYSQOMC-WJLOJVBCSA-N
Synonyms
Laciniata furanone F
CAS NA
PubChem CID 91752787
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Dihydrofurans
        • Subclass: Furanones
          • Direct Parent: Furanones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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: 236.31 ALogp: 2.2
HBD: 0 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 35.5 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.706

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.541 MDCK Permeability: 0.00002050
Pgp-inhibitor: 0.004 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.674
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.391 Plasma Protein Binding (PPB): 58.43%
Volume Distribution (VD): 1.325 Fu: 40.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.034 CYP1A2-substrate: 0.796
CYP2C19-inhibitor: 0.077 CYP2C19-substrate: 0.858
CYP2C9-inhibitor: 0.034 CYP2C9-substrate: 0.089
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.5
CYP3A4-inhibitor: 0.311 CYP3A4-substrate: 0.372

ADMET: Excretion

Clearance (CL): 8.847 Half-life (T1/2): 0.59

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.517
Drug-inuced Liver Injury (DILI): 0.244 AMES Toxicity: 0.503
Rat Oral Acute Toxicity: 0.521 Maximum Recommended Daily Dose: 0.337
Skin Sensitization: 0.368 Carcinogencity: 0.891
Eye Corrosion: 0.515 Eye Irritation: 0.846
Respiratory Toxicity: 0.849
*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.