Natural Product: ENC002820

NPs Basic Information

Download MOL File
Name
Demethylharzianic acid
Molecular Formula C18H25NO6
IUPAC Name*
2-hydroxy-2-[[(4E)-4-[(2E,4E)-1-hydroxyocta-2,4-dienylidene]-3,5-dioxopyrrolidin-2-yl]methyl]-3-methylbutanoic acid
SMILES
CCC/C=C/C=C/C(=C\1/C(=O)C(NC1=O)CC(C(C)C)(C(=O)O)O)/O
InChI
InChI=1S/C18H25NO6/c1-4-5-6-7-8-9-13(20)14-15(21)12(19-16(14)22)10-18(25,11(2)3)17(23)24/h6-9,11-12,20,25H,4-5,10H2,1-3H3,(H,19,22)(H,23,24)/b7-6+,9-8+,14-13+
InChIKey
KFPNOBOIRHFOMC-DPDQWBGVSA-N
Synonyms
Demethylharzianic acid; Demethyl-harzianic acid
CAS NA
PubChem CID 54719861
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 acids and conjugate
          • Direct Parent: Heterocyclic fatty acids

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: 351.4 ALogp: 2.9
HBD: 4 HBA: 6
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 124.0 Aromatic Rings: 1
Heavy Atoms: 25 QED Weighted: 0.23

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.421 MDCK Permeability: 0.00001220
Pgp-inhibitor: 0 Pgp-substrate: 0.013
Human Intestinal Absorption (HIA): 0.045 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.044 Plasma Protein Binding (PPB): 95.79%
Volume Distribution (VD): 0.513 Fu: 2.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.048 CYP1A2-substrate: 0.122
CYP2C19-inhibitor: 0.029 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.101 CYP2C9-substrate: 0.749
CYP2D6-inhibitor: 0.094 CYP2D6-substrate: 0.251
CYP3A4-inhibitor: 0.036 CYP3A4-substrate: 0.171

ADMET: Excretion

Clearance (CL): 0.861 Half-life (T1/2): 0.812

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.438
Drug-inuced Liver Injury (DILI): 0.888 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.279 Maximum Recommended Daily Dose: 0.879
Skin Sensitization: 0.722 Carcinogencity: 0.603
Eye Corrosion: 0.003 Eye Irritation: 0.026
Respiratory Toxicity: 0.842
*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.