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Showing NP-Card for beta-Himachalene (NP0046932)

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Record Information
Version2.0
Created at2022-03-17 20:31:53 UTC
Updated at2022-03-17 20:31:53 UTC
NP-MRD IDNP0046932
Secondary Accession NumbersNone
Natural Product Identification
Common Namebeta-Himachalene
DescriptionBeta-Himachalene, also known as β-himachalene, belongs to the class of organic compounds known as himachalane and lippifoliane sesquiterpenoids. These are sesquiterpenoids with a structure based on either the himachalane or the lippifoliane skeleton. Thus, beta-himachalene is considered to be an isoprenoid lipid molecule. beta-Himachalene is found in Abies alba, Bazzania japonica, Cedrus deodara , Cedrus libani , Carapichea ipecacuanha, Cistus incanus, Curcuma domestica , Eremanthus arboreus, Erigeron canadensis, Helichrysum odoratissimum, Hypericum coris, Jungermannia truncata NEES, Mosla chinensis, Petasites albus , Petasites hybridus , Polygonum minus, Rhaponticum carthamoides, Scapania undulata, Sideritis athoa and Widdringtonia whytei. Beta-Himachalene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046932 (beta-Himachalene)


  Mrv0541 02241221272D          

 15 16  0  0  0  0            999 V2000
   -1.5519   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -2.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
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3D MOL for NP0046932 (beta-Himachalene)

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3D SDF for NP0046932 (beta-Himachalene)

  Mrv0541 02241221272D          

 15 16  0  0  0  0            999 V2000
   -1.5519   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -2.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC2C(CC1)=C(C)CCCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3

> <INCHI_KEY>
LCOSCMLXPAQCLQ-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.99606024850999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
4.417717896666666

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
68.25829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-himachalene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046932 (beta-Himachalene)
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PDB for NP0046932 (beta-Himachalene)
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      -2.897  -3.063   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.563  -2.293   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.230  -3.063   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.104  -2.293   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.104  -0.753   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.308   0.207   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.809  -0.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.478  -1.523   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.809  -2.910   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.308  -3.253   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.684  -4.746   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.321  -4.435   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.965   1.709   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.230   0.017   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.563  -0.753   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4   11   12                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    6                                                            
CONECT   14    5   15                                                       
CONECT   15   14    2                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0046932 (beta-Himachalene)
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SMILES for NP0046932 (beta-Himachalene)
CC1=CC2C(CC1)=C(C)CCCC2(C)C
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INCHI for NP0046932 (beta-Himachalene)
InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3
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View in JSmol
Synonyms
ValueSource
b-HimachaleneGenerator
Β-himachaleneGenerator
HimachaleneMeSH
Chemical FormulaC15H24
Average Mass204.3511 Da
Monoisotopic Mass204.18780 Da
IUPAC Name3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene
Traditional Nameβ-himachalene
CAS Registry NumberNot Available
SMILES
CC1=CC2C(CC1)=C(C)CCCC2(C)C
InChI Identifier
InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3
InChI KeyLCOSCMLXPAQCLQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abies albaLOTUS Database
Bazzania japonicaLOTUS Database
Cedrus deodaraPlant
Cedrus libaniPlant
Cephaelis ipecacuanhaLOTUS Database
Cistus incanusLOTUS Database
Curcuma longaPlant
Eremanthus arboreusLOTUS Database
Erigeron canadensisLOTUS Database
Helichrysum odoratissimumLOTUS Database
Hypericum corisLOTUS Database
Jungermannia truncata NEESPlant
Mosla chinensisLOTUS Database
Petasites albusPlant
Petasites hybridusPlant
Pimpinella anisumFooDB
Polygonum minusPlant
Rhaponticum carthamoidesLOTUS Database
Scapania undulataLOTUS Database
Sideritis athoaLOTUS Database
Widdringtonia whyteiLOTUS Database
Zingiber officinaleFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as himachalane and lippifoliane sesquiterpenoids. These are sesquiterpenoids with a structure based on either the himachalane or the lippifoliane skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentHimachalane and lippifoliane sesquiterpenoids  
Alternative Parents
Substituents
  • Himachalane sesquiterpenoid
    • 

  • Branched unsaturated hydrocarbon
    • 

  • Polycyclic hydrocarbon
    • 

  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Hydrocarbon
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP5.63ALOGPS
logP4.42ChemAxon
logS-3.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity68.26 m³·mol⁻¹ChemAxon
Polarizability26 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006576  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15095  
PDB IDNot Available
ChEBI ID49210  
Good Scents IDNot Available
References
General ReferencesNot Available