Natural Product: ENC000775

NPs Basic Information

Download MOL File
Name
Zinniol
Molecular Formula C15H22O4
IUPAC Name*
[2-(hydroxymethyl)-3-methoxy-4-methyl-5-(3-methylbut-2-enoxy)phenyl]methanol
SMILES
CC1=C(C=C(C(=C1OC)CO)CO)OCC=C(C)C
InChI
InChI=1S/C15H22O4/c1-10(2)5-6-19-14-7-12(8-16)13(9-17)15(18-4)11(14)3/h5,7,16-17H,6,8-9H2,1-4H3
InChIKey
DUMQPTRUYCCSEZ-UHFFFAOYSA-N
Synonyms
Zinniol; 17811-28-8; [2-(hydroxymethyl)-3-methoxy-4-methyl-5-(3-methylbut-2-enoxy)phenyl]methanol; 3-Methoxy-4-methyl-5-(3-methyl-2-butenyloxy)-1,2-benzenedimethanol; ACon1_002206; CHEBI:10117; 2XM821R13R; NSC-125427; AC1L3DE3; UNII-2XM821R13R; AC1Q563R; NSC 125427; SCHEMBL3117461; CHEMBL1973111; DTXSID10170425; ZINC900428; Zinniol, >=90% (LC/MS-UV); NSC125427; BS-1543; NCGC00179724-01; NCI60_000594; BRD-K31553865-001-01-8; Q27108590; 1,2-Benzenedimethanol, 3-methoxy-4-methyl-5-((3-methyl-2-butenyl)oxy)-; NCGC00179724-02![2-(hydroxymethyl)-3-methoxy-4-methyl-5-(3-methylbut-2-enoxy)phenyl]methanol
CAS 17811-28-8
PubChem CID 87317
ChEMBL ID CHEMBL1973111
*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: 266.33 ALogp: 2.0
HBD: 2 HBA: 4
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 58.9 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.777

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.55 MDCK Permeability: 0.00000815
Pgp-inhibitor: 0.001 Pgp-substrate: 0.106
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.802
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.915 Plasma Protein Binding (PPB): 82.69%
Volume Distribution (VD): 2.273 Fu: 12.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.842 CYP1A2-substrate: 0.702
CYP2C19-inhibitor: 0.036 CYP2C19-substrate: 0.798
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.373
CYP2D6-inhibitor: 0.21 CYP2D6-substrate: 0.813
CYP3A4-inhibitor: 0.026 CYP3A4-substrate: 0.437

ADMET: Excretion

Clearance (CL): 9.849 Half-life (T1/2): 0.896

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.866
Drug-inuced Liver Injury (DILI): 0.048 AMES Toxicity: 0.189
Rat Oral Acute Toxicity: 0.023 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.349 Carcinogencity: 0.193
Eye Corrosion: 0.003 Eye Irritation: 0.092
Respiratory Toxicity: 0.021
*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.