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Showing NP-Card for 9,10-Cyclo-2,4-menthanediol (NP0046953)

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Record Information
Version2.0
Created at2022-03-17 20:32:13 UTC
Updated at2022-03-17 20:32:13 UTC
NP-MRD IDNP0046953
Secondary Accession NumbersNone
Natural Product Identification
Common Name9,10-Cyclo-2,4-menthanediol
Description1-Cyclopropyl-4-methyl-1,3-cyclohexanediol belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-Cyclopropyl-4-methyl-1,3-cyclohexanediol has been detected, but not quantified in, pistachio. This could make 1-cyclopropyl-4-methyl-1,3-cyclohexanediol a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046953 (9,10-Cyclo-2,4-menthanediol)


  Mrv0541 02241212472D          

 12 13  0  0  0  0            999 V2000
   -2.5081   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10  9  1  0  0  0  0
  2 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
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3D MOL for NP0046953 (9,10-Cyclo-2,4-menthanediol)

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3D SDF for NP0046953 (9,10-Cyclo-2,4-menthanediol)

  Mrv0541 02241212472D          

 12 13  0  0  0  0            999 V2000
   -2.5081   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10  9  1  0  0  0  0
  2 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046953

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC(O)(CC1O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-7-4-5-10(12,6-9(7)11)8-2-3-8/h7-9,11-12H,2-6H2,1H3

> <INCHI_KEY>
NTSNDVXMQVLQPO-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.557970120773163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopropyl-4-methylcyclohexane-1,3-diol

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
0.8904997433333336

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.113624293129636

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.322179389276567

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8574070472418915

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
47.20459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclopropyl-4-methylcyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046953 (9,10-Cyclo-2,4-menthanediol)
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PDB for NP0046953 (9,10-Cyclo-2,4-menthanediol)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.682  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.348  -1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.348  -2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.682  -3.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.016  -2.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.016  -1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.682   1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.682  -5.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.016  -5.775   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.348  -5.775   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.015  -0.385   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.348  -4.235   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8   12                                             
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8   10                                                       
CONECT   10    8    9                                                       
CONECT   11    2                                                            
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0046953 (9,10-Cyclo-2,4-menthanediol)
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SMILES for NP0046953 (9,10-Cyclo-2,4-menthanediol)
CC1CCC(O)(CC1O)C1CC1
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INCHI for NP0046953 (9,10-Cyclo-2,4-menthanediol)
InChI=1S/C10H18O2/c1-7-4-5-10(12,6-9(7)11)8-2-3-8/h7-9,11-12H,2-6H2,1H3
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Synonyms
ValueSource
1-Cyclopropyl-4-methyl-1,3-cyclohexanediol, 9ciHMDB
[1S-(1alpha,3alpha,4alpha)]-1-Cyclopropyl-4-methyl-1,3-cyclohexsanediolHMDB
Chemical FormulaC10H18O2
Average Mass170.2487 Da
Monoisotopic Mass170.13068 Da
IUPAC Name1-cyclopropyl-4-methylcyclohexane-1,3-diol
Traditional Name1-cyclopropyl-4-methylcyclohexane-1,3-diol
CAS Registry Number83133-21-5
SMILES
CC1CCC(O)(CC1O)C1CC1
InChI Identifier
InChI=1S/C10H18O2/c1-7-4-5-10(12,6-9(7)11)8-2-3-8/h7-9,11-12H,2-6H2,1H3
InChI KeyNTSNDVXMQVLQPO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pistacia veraFooDB
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
    • 

  • Tertiary alcohol
    • 

  • 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
logP1.34ALOGPS
logP0.89ChemAxon
logS-0.85ALOGPS
pKa (Strongest Acidic)14.32ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.2 m³·mol⁻¹ChemAxon
Polarizability19.56 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036992  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006661  
KNApSAcK IDC00010809  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73815131  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available