Np mrd loader

Showing NP-Card for (1s,4r)-4-ethylcyclohexan-1-ol (NP0273539)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-08 20:37:19 UTC
Updated at2022-09-08 20:37:19 UTC
NP-MRD IDNP0273539
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1s,4r)-4-ethylcyclohexan-1-ol
Description(1S,4r)-4-ethylcyclohexan-1-ol belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. (1s,4r)-4-ethylcyclohexan-1-ol is found in Colletotrichum crassipes. Based on a literature review very few articles have been published on (1s,4r)-4-ethylcyclohexan-1-ol.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0273539 ((1s,4r)-4-ethylcyclohexan-1-ol)


  Mrv1652309082222372D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
Download

3D MOL for NP0273539 ((1s,4r)-4-ethylcyclohexan-1-ol)

     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.7295    0.2317    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    0.2047   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430    0.1101   -0.5988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1059   -1.2252    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830   -1.4041    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246   -0.0881    0.1279 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3508    0.2621   -1.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    0.9730    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    1.2672    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524   -0.6828    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092    0.1683    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6407    1.1670    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -0.6308   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    1.1403   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    0.1418   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -2.0066   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -1.3926    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223   -2.0536   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -1.8956    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -0.2326    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -0.3102   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    0.6236    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    1.8844    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    1.5923    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436    2.1558   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  6
  9 24  1  0
  9 25  1  0
  8 22  1  0
  8 23  1  0
  6 20  1  1
  7 21  1  0
  5 18  1  0
  5 19  1  0
  4 16  1  0
  4 17  1  0
M  END
Download

3D SDF for NP0273539 ((1s,4r)-4-ethylcyclohexan-1-ol)


  Mrv1652309082222372D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0273539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1CC[C@H](O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-2-7-3-5-8(9)6-4-7/h7-9H,2-6H2,1H3/t7-,8-

> <INCHI_KEY>
RVTKUJWGFBADIN-ZKCHVHJHSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.215

> <EXACT_MASS>
128.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
15.907606512432885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1s,4r)-4-ethylcyclohexan-1-ol

> <JCHEM_LOGP>
2.0122812243333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.08252266906959

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4505045845489608

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.4251

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1s,4r)-4-ethylcyclohexan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0273539 ((1s,4r)-4-ethylcyclohexan-1-ol)

Download
PDB for NP0273539 ((1s,4r)-4-ethylcyclohexan-1-ol)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    3                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

Download
3D PDB for NP0273539 ((1s,4r)-4-ethylcyclohexan-1-ol)
Download
SMILES for NP0273539 ((1s,4r)-4-ethylcyclohexan-1-ol)
CC[C@H]1CC[C@H](O)CC1
Download
INCHI for NP0273539 ((1s,4r)-4-ethylcyclohexan-1-ol)
InChI=1S/C8H16O/c1-2-7-3-5-8(9)6-4-7/h7-9H,2-6H2,1H3/t7-,8-
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC8H16O
Average Mass128.2150 Da
Monoisotopic Mass128.12012 Da
IUPAC Name(1s,4r)-4-ethylcyclohexan-1-ol
Traditional Name(1s,4r)-4-ethylcyclohexan-1-ol
CAS Registry NumberNot Available
SMILES
CC[C@H]1CC[C@H](O)CC1
InChI Identifier
InChI=1S/C8H16O/c1-2-7-3-5-8(9)6-4-7/h7-9H,2-6H2,1H3/t7-,8-
InChI KeyRVTKUJWGFBADIN-ZKCHVHJHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Colletotrichum crassipesLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentCyclohexanols  
Alternative Parents
Substituents
  • Cyclohexanol
    • 

  • Cyclic alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.01ChemAxon
pKa (Strongest Acidic)18.08ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.43 m³·mol⁻¹ChemAxon
Polarizability15.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID19971061  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]