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Showing NP-Card for alpha-Elemene (NP0046880)

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Record Information
Version2.0
Created at2022-03-17 20:31:03 UTC
Updated at2022-03-17 20:31:03 UTC
NP-MRD IDNP0046880
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-Elemene
DescriptionAlpha-Elemene, also known as a-elemene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. alpha-Elemene is found in Curcuma longa , Curcuma phaeocaulis , Dysoxylum fraseranum, Ocimum tenuiflorum and Valeriana officinalis. Alpha-Elemene is possibly neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046880 (alpha-Elemene)


  Mrv0541 02241223332D          

 15 15  0  0  0  0            999 V2000
    0.5776   -1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   -1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    0.7835    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
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  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
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for NP0046880 (alpha-Elemene)

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3D SDF for NP0046880 (alpha-Elemene)

  Mrv0541 02241223332D          

 15 15  0  0  0  0            999 V2000
    0.5776   -1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   -1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    0.7835    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
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  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
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046880

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC(CCC1(C)C=C)=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10,12H,1,8-9H2,2-6H3

> <INCHI_KEY>
QDUJKDRUFBJYSQ-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.234016699785077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethenyl-6-methyl-1-(propan-2-yl)-3-(propan-2-ylidene)cyclohex-1-ene

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
4.577455813000001

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.10459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethenyl-1-isopropyl-6-methyl-3-(propan-2-ylidene)cyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046880 (alpha-Elemene)
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PDB for NP0046880 (alpha-Elemene)
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       1.078  -3.312   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.848  -2.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.387  -0.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -1.156   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.387  -0.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.387   1.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.387   1.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.618   1.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.310   3.312   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.006   1.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.618   1.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.773   3.312   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.927  -0.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.006   1.463   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8   14                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    6   11   13                                                  
CONECT   13   12                                                            
CONECT   14    3                                                            
CONECT   15    9                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0046880 (alpha-Elemene)
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SMILES for NP0046880 (alpha-Elemene)
CC(C)C1=CC(CCC1(C)C=C)=C(C)C
Download
INCHI for NP0046880 (alpha-Elemene)
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10,12H,1,8-9H2,2-6H3
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View in JSmol
Synonyms
ValueSource
a-ElemeneGenerator
Α-elemeneGenerator
Chemical FormulaC15H24
Average Mass204.3511 Da
Monoisotopic Mass204.18780 Da
IUPAC Name6-ethenyl-6-methyl-1-(propan-2-yl)-3-(propan-2-ylidene)cyclohex-1-ene
Traditional Name6-ethenyl-1-isopropyl-6-methyl-3-(propan-2-ylidene)cyclohex-1-ene
CAS Registry NumberNot Available
SMILES
CC(C)C1=CC(CCC1(C)C=C)=C(C)C
InChI Identifier
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10,12H,1,8-9H2,2-6H3
InChI KeyQDUJKDRUFBJYSQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Curcuma longaPlant
Curcuma phaeocaulisPlant
Dysoxylum fraseranumPlant
Ocimum tenuiflorumPlant
Origanum majoranaFooDB
Petroselinum crispumFooDB
Valeriana officinalisLOTUS 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
  • Sesquiterpenoid
    • 

  • Branched unsaturated hydrocarbon
    • 

  • Cycloalkene
    • 

  • 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
logP5.64ALOGPS
logP4.58ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity70.1 m³·mol⁻¹ChemAxon
Polarizability26.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006334  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound521885  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available