Natural Product: ENC004380

NPs Basic Information

Download MOL File
Name
Eutyscoparol C
Molecular Formula C15H20O3
IUPAC Name*
2-[(E)-hept-1-enyl]-6-hydroxy-3-methoxybenzaldehyde
SMILES
CCCCC/C=C/C1=C(C=CC(=C1C=O)O)OC
InChI
InChI=1S/C15H20O3/c1-3-4-5-6-7-8-12-13(11-16)14(17)9-10-15(12)18-2/h7-11,17H,3-6H2,1-2H3/b8-7+
InChIKey
CEVWXYPMUHMOQN-BQYQJAHWSA-N
Synonyms
Eutyscoparol C
CAS NA
PubChem CID 156582447
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Methoxyphenols
          • Direct Parent: Methoxyphenols

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: 248.32 ALogp: 4.6
HBD: 1 HBA: 3
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 1
Heavy Atoms: 18 QED Weighted: 0.571

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.524 MDCK Permeability: 0.00002590
Pgp-inhibitor: 0 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.426

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.586 Plasma Protein Binding (PPB): 96.82%
Volume Distribution (VD): 2.701 Fu: 3.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.979 CYP1A2-substrate: 0.828
CYP2C19-inhibitor: 0.92 CYP2C19-substrate: 0.499
CYP2C9-inhibitor: 0.733 CYP2C9-substrate: 0.942
CYP2D6-inhibitor: 0.514 CYP2D6-substrate: 0.862
CYP3A4-inhibitor: 0.602 CYP3A4-substrate: 0.139

ADMET: Excretion

Clearance (CL): 8.92 Half-life (T1/2): 0.691

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.009
Drug-inuced Liver Injury (DILI): 0.045 AMES Toxicity: 0.451
Rat Oral Acute Toxicity: 0.027 Maximum Recommended Daily Dose: 0.037
Skin Sensitization: 0.932 Carcinogencity: 0.899
Eye Corrosion: 0.681 Eye Irritation: 0.968
Respiratory Toxicity: 0.888
*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.