Natural Product: ENC004833

NPs Basic Information

Download MOL File
Name
7-dehydroxyl-zinniol
Molecular Formula C15H22O3
IUPAC Name*
[2-methoxy-3,6-dimethyl-4-(3-methylbut-2-enoxy)phenyl]methanol
SMILES
COc1c(C)c(OCC=C(C)C)cc(C)c1CO
InChI
InChI=1S/C15H22O3/c1-10(2)6-7-18-14-8-11(3)13(9-16)15(17-5)12(14)4/h6,8,16H,7,9H2,1-5H3
InChIKey
OXWBYFUFBJVIIO-UHFFFAOYSA-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: 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: 250.34 ALogp: 3.1
HBD: 1 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 38.7 Aromatic Rings: 1
Heavy Atoms: 18 QED Weighted: 0.805

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.478 MDCK Permeability: 0.00001450
Pgp-inhibitor: 0.011 Pgp-substrate: 0.031
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.938
30% Bioavailability (F30%): 0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.867 Plasma Protein Binding (PPB): 91.81%
Volume Distribution (VD): 3.268 Fu: 6.08%

ADMET: Metabolism

CYP1A2-inhibitor: 0.905 CYP1A2-substrate: 0.884
CYP2C19-inhibitor: 0.279 CYP2C19-substrate: 0.846
CYP2C9-inhibitor: 0.033 CYP2C9-substrate: 0.806
CYP2D6-inhibitor: 0.349 CYP2D6-substrate: 0.892
CYP3A4-inhibitor: 0.094 CYP3A4-substrate: 0.474

ADMET: Excretion

Clearance (CL): 12.902 Half-life (T1/2): 0.758

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.873
Drug-inuced Liver Injury (DILI): 0.05 AMES Toxicity: 0.113
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.421 Carcinogencity: 0.26
Eye Corrosion: 0.003 Eye Irritation: 0.415
Respiratory Toxicity: 0.026
*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.