Natural Product: ENC001252

NPs Basic Information

Download MOL File
Name
1,2,4,5-Cyclohexanetetrol
Molecular Formula C6H12O4
IUPAC Name*
cyclohexane-1,2,4,5-tetrol
SMILES
C1C(C(CC(C1O)O)O)O
InChI
InChI=1S/C6H12O4/c7-3-1-4(8)6(10)2-5(3)9/h3-10H,1-2H2
InChIKey
RDIDGZFQASQXBU-UHFFFAOYSA-N
Synonyms
1,2,4,5-Cyclohexanetetrol; 1,4,2,5 Cyclohexanetetrol; 35652-37-0; SCHEMBL338223; DTXSID501312132; Q65963771
CAS 35652-37-0
PubChem CID 546000
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Cyclohexanols

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 148.16 ALogp: -1.8
HBD: 4 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 80.9 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.348

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.149 MDCK Permeability: 0.00081167
Pgp-inhibitor: 0.001 Pgp-substrate: 0.058
Human Intestinal Absorption (HIA): 0.85 20% Bioavailability (F20%): 0.167
30% Bioavailability (F30%): 0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.643 Plasma Protein Binding (PPB): 8.89%
Volume Distribution (VD): 1.644 Fu: 76.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.014 CYP1A2-substrate: 0.056
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.127
CYP2C9-inhibitor: 0.002 CYP2C9-substrate: 0.666
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.137
CYP3A4-inhibitor: 0.003 CYP3A4-substrate: 0.026

ADMET: Excretion

Clearance (CL): 3.479 Half-life (T1/2): 0.645

ADMET: Toxicity

hERG Blockers: 0.032 Human Hepatotoxicity (H-HT): 0.089
Drug-inuced Liver Injury (DILI): 0.036 AMES Toxicity: 0.075
Rat Oral Acute Toxicity: 0.095 Maximum Recommended Daily Dose: 0.034
Skin Sensitization: 0.478 Carcinogencity: 0.023
Eye Corrosion: 0.004 Eye Irritation: 0.208
Respiratory Toxicity: 0.055
*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.