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Showing NP-Card for Neoisodihydrocarveol (NP0338671)

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Record Information
Version2.0
Created at2024-09-11 16:53:20 UTC
Updated at2024-09-11 16:53:20 UTC
NP-MRD IDNP0338671
Secondary Accession NumbersNone
Natural Product Identification
Common NameNeoisodihydrocarveol
DescriptionNeoisodihydrocarveol belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Thus, neoisodihydrocarveol is considered to be an isoprenoid lipid molecule. Neoisodihydrocarveol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338671 (Neoisodihydrocarveol)


  Mrv0541 02241222002D          

 11 11  0  0  1  0            999 V2000
    0.2598    2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4547    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9743    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    1.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6887    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
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3D MOL for NP0338671 (Neoisodihydrocarveol)

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3D SDF for NP0338671 (Neoisodihydrocarveol)

  Mrv0541 02241222002D          

 11 11  0  0  1  0            999 V2000
    0.2598    2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4547    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9743    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    1.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6887    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338671

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1

> <INCHI_KEY>
KRCZYMFUWVJCLI-IVZWLZJFSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.815520325743293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.316627336

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.994600424312566

> <JCHEM_PKA_STRONGEST_BASIC>
-1.051561774405684

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.22279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-neoisodihydrocarveol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338671 (Neoisodihydrocarveol)
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PDB for NP0338671 (Neoisodihydrocarveol)
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       0.485   4.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.485   2.800   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.849   2.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.849   0.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.485  -0.280   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.819   0.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.819   2.030   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.152   2.800   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.485  -1.820   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.849  -2.590   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.819  -2.590   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0338671 (Neoisodihydrocarveol)
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SMILES for NP0338671 (Neoisodihydrocarveol)
C[C@H]1CC[C@H](C[C@H]1O)C(C)=C
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INCHI for NP0338671 (Neoisodihydrocarveol)
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1
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Synonyms
ValueSource
(1R,2S,5R)-5-Isopropenyl-2-methylcyclohexanolChEBI
(1S,2R,4R)-Neoiso-dihydrocarveolChEBI
(1S,2R,4R)-NeoisodihydrocarveolChEBI
Chemical FormulaC10H18O
Average Mass154.2493 Da
Monoisotopic Mass154.13577 Da
IUPAC Name(1R,2S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol
Traditional Name(+)-neoisodihydrocarveol
CAS Registry NumberNot Available
SMILES
C[C@H]1CC[C@H](C[C@H]1O)C(C)=C
InChI Identifier
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1
InChI KeyKRCZYMFUWVJCLI-IVZWLZJFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentMenthane monoterpenoids  
Alternative Parents
Substituents
  • P-menthane monoterpenoid
    • 

  • Monocyclic monoterpenoid
    • 

  • Cyclohexanol
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
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
logP2.7ALOGPS
logP2.32ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)18.99ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.22 m³·mol⁻¹ChemAxon
Polarizability18.82 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 IDFDB004797  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC11400  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443166  
PDB IDNot Available
ChEBI ID50232  
Good Scents IDNot Available
References
General ReferencesNot Available