Natural Product: ENC004379

NPs Basic Information

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Name
Eutyscoparol B
Molecular Formula C15H22O2
IUPAC Name*
[2-[(E)-hept-1-enyl]-6-methoxyphenyl]methanol
SMILES
CCCCC/C=C/C1=C(C(=CC=C1)OC)CO
InChI
InChI=1S/C15H22O2/c1-3-4-5-6-7-9-13-10-8-11-15(17-2)14(13)12-16/h7-11,16H,3-6,12H2,1-2H3/b9-7+
InChIKey
QUHYLTSWVVNFRK-VQHVLOKHSA-N
Synonyms
Eutyscoparol B
CAS NA
PubChem CID 156582446
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzyl alcohols
          • Direct Parent: Benzyl alcohols

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: 234.33 ALogp: 4.1
HBD: 1 HBA: 2
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 29.5 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.706

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.506 MDCK Permeability: 0.00002490
Pgp-inhibitor: 0.045 Pgp-substrate: 0.017
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.047
30% Bioavailability (F30%): 0.032

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.984 Plasma Protein Binding (PPB): 95.15%
Volume Distribution (VD): 1.58 Fu: 3.53%

ADMET: Metabolism

CYP1A2-inhibitor: 0.97 CYP1A2-substrate: 0.945
CYP2C19-inhibitor: 0.863 CYP2C19-substrate: 0.627
CYP2C9-inhibitor: 0.286 CYP2C9-substrate: 0.946
CYP2D6-inhibitor: 0.549 CYP2D6-substrate: 0.917
CYP3A4-inhibitor: 0.678 CYP3A4-substrate: 0.297

ADMET: Excretion

Clearance (CL): 8.447 Half-life (T1/2): 0.874

ADMET: Toxicity

hERG Blockers: 0.078 Human Hepatotoxicity (H-HT): 0.031
Drug-inuced Liver Injury (DILI): 0.138 AMES Toxicity: 0.247
Rat Oral Acute Toxicity: 0.025 Maximum Recommended Daily Dose: 0.01
Skin Sensitization: 0.752 Carcinogencity: 0.352
Eye Corrosion: 0.021 Eye Irritation: 0.946
Respiratory Toxicity: 0.417
*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.