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Showing NP-Card for 8-cis-Menthene (NP0046521)

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Record Information
Version2.0
Created at2022-03-17 20:04:37 UTC
Updated at2022-03-17 20:04:37 UTC
NP-MRD IDNP0046521
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-cis-Menthene
Description8-Cis-Menthene 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. 8-Cis-Menthene is possibly neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046521 (8-cis-Menthene)


  Mrv0541 02241212472D          

 10 10  0  0  0  0            999 V2000
    0.3241    2.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3904    2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241    1.1491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0386    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -0.0884    0.0000 C   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  1  0  0  0
  4  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
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3D MOL for NP0046521 (8-cis-Menthene)

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3D SDF for NP0046521 (8-cis-Menthene)

  Mrv0541 02241212472D          

 10 10  0  0  0  0            999 V2000
    0.3241    2.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3904    2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241    1.1491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0386    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -0.0884    0.0000 C   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  1  0  0  0
  4  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046521

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h9-10H,1,4-7H2,2-3H3/t9-,10+

> <INCHI_KEY>
WPMKLOWQWIDOJN-AOOOYVTPSA-N

> <FORMULA>
C10H18

> <MOLECULAR_WEIGHT>
138.2499

> <EXACT_MASS>
138.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.890853815142297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1s,4s)-1-methyl-4-(prop-1-en-2-yl)cyclohexane

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
3.625392133

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.63029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1s,4s)-1-methyl-4-(prop-1-en-2-yl)cyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046521 (8-cis-Menthene)
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PDB for NP0046521 (8-cis-Menthene)
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       0.605   5.225   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.729   4.455   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.729   2.915   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.605   2.145   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.939   2.915   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.939   4.455   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.605   6.765   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.605   0.605   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.939  -0.165   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.729  -0.165   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0046521 (8-cis-Menthene)
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SMILES for NP0046521 (8-cis-Menthene)
C[C@H]1CC[C@H](CC1)C(C)=C
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INCHI for NP0046521 (8-cis-Menthene)
InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h9-10H,1,4-7H2,2-3H3/t9-,10+
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SynonymsNot Available
Chemical FormulaC10H18
Average Mass138.2499 Da
Monoisotopic Mass138.14085 Da
IUPAC Name(1s,4s)-1-methyl-4-(prop-1-en-2-yl)cyclohexane
Traditional Name(1s,4s)-1-methyl-4-(prop-1-en-2-yl)cyclohexane
CAS Registry NumberNot Available
SMILES
C[C@H]1CC[C@H](CC1)C(C)=C
InChI Identifier
InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h9-10H,1,4-7H2,2-3H3/t9-,10+
InChI KeyWPMKLOWQWIDOJN-AOOOYVTPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Carum carviFooDB
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
    • 

  • Branched unsaturated hydrocarbon
    • 

  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Hydrocarbon
    • 

  • 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
logP4.72ALOGPS
logP3.63ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.63 m³·mol⁻¹ChemAxon
Polarizability17.89 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 IDFDB004776  
KNApSAcK IDNot Available
Chemspider IDNot Available
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 ReferencesNot Available