Natural Product: ENC001028

NPs Basic Information

Download MOL File
Name
1,1-Cyclohexanedimethanol
Molecular Formula C8H16O2
IUPAC Name*
[1-(hydroxymethyl)cyclohexyl]methanol
SMILES
C1CCC(CC1)(CO)CO
InChI
InChI=1S/C8H16O2/c9-6-8(7-10)4-2-1-3-5-8/h9-10H,1-7H2
InChIKey
ORLQHILJRHBSAY-UHFFFAOYSA-N
Synonyms
1,1-Cyclohexanedimethanol; 2658-60-8; [1-(hydroxymethyl)cyclohexyl]methanol; Cyclohexane-1,1-dimethanol; cyclohexane-1,1-diyldimethanol; NSC70173; 1,1-dimethylolcyclohexane; SCHEMBL15187; 1,1-di-hydroxymethylcyclohexane; DTXSID20949427; (Cyclohexane-1,1-diyl)dimethanol; (1-hydroxymethylcyclohexyl)methanol; ZINC1696148; Cyclohexane, 1,1-di-hydroxymethyl-; NSC-70173; AKOS017515623; AB89687; DS-020721; EN300-85223; A50718
CAS 2658-60-8
PubChem CID 250594
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: Primary 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: 144.21 ALogp: 1.1
HBD: 2 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.614

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.338 MDCK Permeability: 0.00002300
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.023
30% Bioavailability (F30%): 0.505

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.867 Plasma Protein Binding (PPB): 19.52%
Volume Distribution (VD): 0.86 Fu: 76.32%

ADMET: Metabolism

CYP1A2-inhibitor: 0.406 CYP1A2-substrate: 0.341
CYP2C19-inhibitor: 0.047 CYP2C19-substrate: 0.672
CYP2C9-inhibitor: 0.032 CYP2C9-substrate: 0.081
CYP2D6-inhibitor: 0.034 CYP2D6-substrate: 0.45
CYP3A4-inhibitor: 0.058 CYP3A4-substrate: 0.203

ADMET: Excretion

Clearance (CL): 6.556 Half-life (T1/2): 0.677

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.79
Drug-inuced Liver Injury (DILI): 0.023 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.006 Maximum Recommended Daily Dose: 0.073
Skin Sensitization: 0.085 Carcinogencity: 0.981
Eye Corrosion: 0.039 Eye Irritation: 0.977
Respiratory Toxicity: 0.274
*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
ENC001276 0.311 D0J0ZS 0.488
ENC000592 0.280 D0CK3G 0.298
ENC002918 0.267 D0O3FG 0.266
ENC002922 0.246 D0P1UX 0.235
ENC000251 0.243 D0D0GV 0.231
ENC004216 0.233 D03CEF 0.214
ENC000492 0.217 D07XJM 0.213
ENC001222 0.216 D03DVJ 0.204
ENC004836 0.213 D00HWO 0.200
ENC005065 0.213 D0X9RG 0.198
*Note: the compound similarity was calculated by RDKIT.