Natural Product: ENC004378

NPs Basic Information

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Name
Eutyscoparol A
Molecular Formula C16H24O3
IUPAC Name*
[2-[(E)-hept-1-enyl]-3,6-dimethoxyphenyl]methanol
SMILES
CCCCC/C=C/C1=C(C=CC(=C1CO)OC)OC
InChI
InChI=1S/C16H24O3/c1-4-5-6-7-8-9-13-14(12-17)16(19-3)11-10-15(13)18-2/h8-11,17H,4-7,12H2,1-3H3/b9-8+
InChIKey
RQISVEWEZYHALN-CMDGGOBGSA-N
Synonyms
Eutyscoparol A
CAS NA
PubChem CID 156582445
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Methoxybenzenes
          • Direct Parent: Dimethoxybenzenes

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: 264.36 ALogp: 4.0
HBD: 1 HBA: 3
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 38.7 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.704

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.564 MDCK Permeability: 0.00002330
Pgp-inhibitor: 0.051 Pgp-substrate: 0.892
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.088
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.947 Plasma Protein Binding (PPB): 95.72%
Volume Distribution (VD): 2.655 Fu: 3.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.97 CYP1A2-substrate: 0.952
CYP2C19-inhibitor: 0.764 CYP2C19-substrate: 0.868
CYP2C9-inhibitor: 0.18 CYP2C9-substrate: 0.935
CYP2D6-inhibitor: 0.496 CYP2D6-substrate: 0.927
CYP3A4-inhibitor: 0.694 CYP3A4-substrate: 0.32

ADMET: Excretion

Clearance (CL): 9.051 Half-life (T1/2): 0.868

ADMET: Toxicity

hERG Blockers: 0.036 Human Hepatotoxicity (H-HT): 0.057
Drug-inuced Liver Injury (DILI): 0.372 AMES Toxicity: 0.587
Rat Oral Acute Toxicity: 0.043 Maximum Recommended Daily Dose: 0.02
Skin Sensitization: 0.656 Carcinogencity: 0.621
Eye Corrosion: 0.015 Eye Irritation: 0.908
Respiratory Toxicity: 0.755
*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.