Natural Product: ENC004083

NPs Basic Information

Download MOL File
Name
Cladospolide G
Molecular Formula C14H24O5
IUPAC Name*
[(2R)-8-[(2S,3R)-3-hydroxy-5-oxooxolan-2-yl]octan-2-yl] acetate
SMILES
C[C@H](CCCCCC[C@H]1[C@@H](CC(=O)O1)O)OC(=O)C
InChI
InChI=1S/C14H24O5/c1-10(18-11(2)15)7-5-3-4-6-8-13-12(16)9-14(17)19-13/h10,12-13,16H,3-9H2,1-2H3/t10-,12-,13+/m1/s1
InChIKey
IGQDYOZGOLHMSZ-RTXFEEFZSA-N
Synonyms
Cladospolide G
CAS NA
PubChem CID 146682966
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohol esters
          • Direct Parent: Fatty alcohol esters

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: 272.34 ALogp: 2.1
HBD: 1 HBA: 5
Rotatable Bonds: 9 Lipinski's rule of five: Accepted
Polar Surface Area: 72.8 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.543

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.652 MDCK Permeability: 0.00005230
Pgp-inhibitor: 0.969 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.338
30% Bioavailability (F30%): 0.965

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.565 Plasma Protein Binding (PPB): 74.59%
Volume Distribution (VD): 0.823 Fu: 20.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.068 CYP1A2-substrate: 0.067
CYP2C19-inhibitor: 0.025 CYP2C19-substrate: 0.184
CYP2C9-inhibitor: 0.021 CYP2C9-substrate: 0.405
CYP2D6-inhibitor: 0.108 CYP2D6-substrate: 0.094
CYP3A4-inhibitor: 0.186 CYP3A4-substrate: 0.258

ADMET: Excretion

Clearance (CL): 5.186 Half-life (T1/2): 0.815

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.426
Drug-inuced Liver Injury (DILI): 0.778 AMES Toxicity: 0.058
Rat Oral Acute Toxicity: 0.031 Maximum Recommended Daily Dose: 0.238
Skin Sensitization: 0.941 Carcinogencity: 0.676
Eye Corrosion: 0.494 Eye Irritation: 0.551
Respiratory Toxicity: 0.04
*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.