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Showing NP-Card for Clovene (NP0046358)

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Record Information
Version2.0
Created at2022-03-17 19:56:44 UTC
Updated at2022-03-17 19:56:44 UTC
NP-MRD IDNP0046358
Secondary Accession NumbersNone
Natural Product Identification
Common NameClovene
DescriptionClovene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Clovene is found in Pulicaria arabica. Clovene is possibly neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046358 (Clovene)


  Mrv0541 02241220482D          

 15 17  0  0  1  0            999 V2000
    0.3025   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -1.5440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8685   -0.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4319   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343   -1.7077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4424   -1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
  9 13  1  6  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
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3D MOL for NP0046358 (Clovene)

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3D SDF for NP0046358 (Clovene)

  Mrv0541 02241220482D          

 15 17  0  0  1  0            999 V2000
    0.3025   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -1.5440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8685   -0.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4319   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343   -1.7077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4424   -1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
  9 13  1  6  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046358

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C=C[C@@]23CCC[C@@](C)(CC[C@@H]12)C3

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-13(2)9-10-15-7-4-6-14(3,11-15)8-5-12(13)15/h9-10,12H,4-8,11H2,1-3H3/t12-,14-,15+/m0/s1

> <INCHI_KEY>
MKZIRHIVARSBHI-AEGPPILISA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.719111417551176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5S,8S)-4,4,8-trimethyltricyclo[6.3.1.0¹,⁵]dodec-2-ene

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.315393603333334

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.9399

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S,8S)-4,4,8-trimethyltricyclo[6.3.1.0¹,⁵]dodec-2-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046358 (Clovene)
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PDB for NP0046358 (Clovene)
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       0.565  -0.429   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.839  -0.963   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.762  -2.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.714  -2.882   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.621  -1.563   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.673  -0.343   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.227  -0.525   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.767  -1.967   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.797  -3.188   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.692  -2.376   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.885  -4.455   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.337  -4.344   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.990  -4.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.238  -2.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.324  -3.851   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14   15                                             
CONECT    4    3    5   12                                                  
CONECT    5    4    1    6   10                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   13                                             
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11    4                                                       
CONECT   13    9                                                            
CONECT   14    3                                                            
CONECT   15    3                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

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3D PDB for NP0046358 (Clovene)
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SMILES for NP0046358 (Clovene)
CC1(C)C=C[C@@]23CCC[C@@](C)(CC[C@@H]12)C3
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INCHI for NP0046358 (Clovene)
InChI=1S/C15H24/c1-13(2)9-10-15-7-4-6-14(3,11-15)8-5-12(13)15/h9-10,12H,4-8,11H2,1-3H3/t12-,14-,15+/m0/s1
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SynonymsNot Available
Chemical FormulaC15H24
Average Mass204.3511 Da
Monoisotopic Mass204.18780 Da
IUPAC Name(1S,5S,8S)-4,4,8-trimethyltricyclo[6.3.1.0¹,⁵]dodec-2-ene
Traditional Name(1S,5S,8S)-4,4,8-trimethyltricyclo[6.3.1.0¹,⁵]dodec-2-ene
CAS Registry NumberNot Available
SMILES
CC1(C)C=C[C@@]23CCC[C@@](C)(CC[C@@H]12)C3
InChI Identifier
InChI=1S/C15H24/c1-13(2)9-10-15-7-4-6-14(3,11-15)8-5-12(13)15/h9-10,12H,4-8,11H2,1-3H3/t12-,14-,15+/m0/s1
InChI KeyMKZIRHIVARSBHI-AEGPPILISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arctium lappaFooDB
Piper nigrum L.FooDB
Pulicaria arabicaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentSesquiterpenoids  
Alternative Parents
Substituents
  • Clovane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Polycyclic hydrocarbon
    • 

  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Hydrocarbon
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP5.12ALOGPS
logP4.32ChemAxon
logS-5.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity65.94 m³·mol⁻¹ChemAxon
Polarizability25.72 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004095  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10102  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available