Natural Product: ENC004674

NPs Basic Information

Download MOL File
Name
guignardianone G
Molecular Formula C18H22O6
IUPAC Name*
3-hydroxybutan-2-yl4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate
SMILES
CC(O)C(C)OC(=O)C1(C(C)C)OC(=O)C(=Cc2ccccc2)O1
InChI
InChI=1S/C18H22O6/c1-11(2)18(17(21)22-13(4)12(3)19)23-15(16(20)24-18)10-14-8-6-5-7-9-14/h5-13,19H,1-4H3/b15-10-/t12-,13+,18-/m0/s1
InChIKey
FZDYDRCCPGQMTO-LSGMUICRSA-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: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acid esters
          • Direct Parent: Fatty acid 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: 334.37 ALogp: 2.3
HBD: 1 HBA: 6
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 82.1 Aromatic Rings: 2
Heavy Atoms: 24 QED Weighted: 0.658

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.801 MDCK Permeability: 0.00002990
Pgp-inhibitor: 0.984 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.031 20% Bioavailability (F20%): 0.998
30% Bioavailability (F30%): 0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.322 Plasma Protein Binding (PPB): 92.28%
Volume Distribution (VD): 1.735 Fu: 4.00%

ADMET: Metabolism

CYP1A2-inhibitor: 0.257 CYP1A2-substrate: 0.254
CYP2C19-inhibitor: 0.384 CYP2C19-substrate: 0.794
CYP2C9-inhibitor: 0.438 CYP2C9-substrate: 0.07
CYP2D6-inhibitor: 0.021 CYP2D6-substrate: 0.111
CYP3A4-inhibitor: 0.418 CYP3A4-substrate: 0.546

ADMET: Excretion

Clearance (CL): 6.3 Half-life (T1/2): 0.494

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.497
Drug-inuced Liver Injury (DILI): 0.96 AMES Toxicity: 0.034
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.626 Carcinogencity: 0.531
Eye Corrosion: 0.003 Eye Irritation: 0.023
Respiratory Toxicity: 0.019
*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.