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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC004833 0.737 D07MUN 0.292
ENC005607 0.606 D0L5FY 0.282
ENC004636 0.413 D06BLQ 0.254
ENC004817 0.400 D0YH0N 0.244
ENC004638 0.385 D05QDC 0.237
ENC005000 0.377 D0B1IP 0.235
ENC004637 0.358 D04FBR 0.232
ENC005943 0.355 D05VIX 0.222
ENC004639 0.347 D0A8FB 0.217
ENC004503 0.346 D0Y7TS 0.212
*Note: the compound similarity was calculated by RDKIT.