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Showing NP-Card for Bazzanene (NP0047165)

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Record Information
Version2.0
Created at2022-03-17 20:35:42 UTC
Updated at2022-03-17 20:35:42 UTC
NP-MRD IDNP0047165
Secondary Accession NumbersNone
Natural Product Identification
Common NameBazzanene
Description Bazzanene is found in Bazzania fauriana, Bazzania pompeana, Bazzania trilobata, Frullania falciloba, Frullania probosciphora, Frullania squarrosula, Frullania tamarisci, Ganoderma lucidum , Reboulia hemisphaerica, Trichothecium roseum and Zea mays.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047165 (Bazzanene)


  Mrv0541 02241221342D          

 15 16  0  0  1  0            999 V2000
    1.0215    4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    4.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    4.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    3.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    3.2446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3307    2.6315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9982    2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    2.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    1.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182    1.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    3.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    2.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    5.7181    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  5 13  1  0  0  0  0
  1 13  1  0  0  0  0
  5 14  1  6  0  0  0
  2 15  1  0  0  0  0
M  END
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3D MOL for NP0047165 (Bazzanene)

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3D SDF for NP0047165 (Bazzanene)

  Mrv0541 02241221342D          

 15 16  0  0  1  0            999 V2000
    1.0215    4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    4.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    4.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    3.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    3.2446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3307    2.6315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9982    2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    2.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    1.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182    1.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    3.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    2.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    5.7181    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  5 13  1  0  0  0  0
  1 13  1  0  0  0  0
  5 14  1  6  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC[C@@](C)(CC1)[C@@]1(C)CCCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15-/m0/s1

> <INCHI_KEY>
YFLSTROSSKYYNK-GJZGRUSLSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.806504046377434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-1,4-dimethyl-4-[(1S)-1-methyl-2-methylidenecyclopentyl]cyclohex-1-ene

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
4.532337415333334

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
67.37889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-1,4-dimethyl-4-[(1S)-1-methyl-2-methylidenecyclopentyl]cyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047165 (Bazzanene)
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PDB for NP0047165 (Bazzanene)
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       1.907   8.319   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.213   9.135   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.573   8.412   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.626   6.873   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.320   6.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.351   4.912   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.597   4.007   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.061   4.483   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.121   2.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.581   2.542   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.105   4.007   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.381   6.057   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.961   6.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.372   4.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.159  10.674   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13   14                                             
CONECT    6    5    7   11   12                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    6                                                            
CONECT   13    5    1                                                       
CONECT   14    5                                                            
CONECT   15    2                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0047165 (Bazzanene)
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SMILES for NP0047165 (Bazzanene)
CC1=CC[C@@](C)(CC1)[C@@]1(C)CCCC1=C
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INCHI for NP0047165 (Bazzanene)
InChI=1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H24
Average Mass204.3511 Da
Monoisotopic Mass204.18780 Da
IUPAC Name(4R)-1,4-dimethyl-4-[(1S)-1-methyl-2-methylidenecyclopentyl]cyclohex-1-ene
Traditional Name(4R)-1,4-dimethyl-4-[(1S)-1-methyl-2-methylidenecyclopentyl]cyclohex-1-ene
CAS Registry Number28624-60-4
SMILES
CC1=CC[C@@](C)(CC1)[C@@]1(C)CCCC1=C
InChI Identifier
InChI=1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15-/m0/s1
InChI KeyYFLSTROSSKYYNK-GJZGRUSLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bazzania faurianaLOTUS Database
Bazzania pompeanaPlant
Bazzania trilobataLOTUS Database
Frullania falcilobaPlant
Frullania probosciphoraPlant
Frullania squarrosulaPlant
Frullania tamarisciLOTUS Database
Ganoderma lucidumFungi
Reboulia hemisphaericaLOTUS Database
Trichothecium roseumFungi
Zea maysLOTUS Database
Zea mays L.FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassBranched unsaturated hydrocarbons  
Direct ParentBranched unsaturated hydrocarbons  
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
    • 

  • Cycloalkene
    • 

  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • 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
logP6.03ALOGPS
logP4.53ChemAxon
logS-5.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity67.38 m³·mol⁻¹ChemAxon
Polarizability25.81 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 IDFDB007651  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound179421  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available