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Showing NP-Card for alpha-Bergamotenol (NP0337687)

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Record Information
Version2.0
Created at2024-09-11 11:56:26 UTC
Updated at2024-09-11 11:56:26 UTC
NP-MRD IDNP0337687
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-Bergamotenol
DescriptionAlpha-Bergamotenol is also known as α-bergamotenol. Based on a literature review very few articles have been published on alpha-Bergamotenol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337687 (alpha-Bergamotenol)


  Mrv2104 05262314282D          

 16 17  0  0  0  0            999 V2000
   -2.1428    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -1.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
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3D MOL for NP0337687 (alpha-Bergamotenol)

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3D SDF for NP0337687 (alpha-Bergamotenol)

  Mrv2104 05262314282D          

 16 17  0  0  0  0            999 V2000
   -2.1428    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -1.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337687

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CO)=C\CCC1(C)C2CC1C(C)=CC2

> <INCHI_IDENTIFIER>
InChI=1/C15H24O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,13-14,16H,4,7-10H2,1-3H3/b11-5-

> <INCHI_KEY>
JGINTSAQGRHGMG-WZUFQYTHNA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.356

> <EXACT_MASS>
220.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.415918819938526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-5-{2,6-dimethylbicyclo[3.1.1]hept-2-en-6-yl}-2-methylpent-2-en-1-ol

> <JCHEM_LOGP>
3.180604564666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.64402351692704

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797041136961134

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
70.2996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-5-{2,6-dimethylbicyclo[3.1.1]hept-2-en-6-yl}-2-methylpent-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337687 (alpha-Bergamotenol)
Download
PDB for NP0337687 (alpha-Bergamotenol)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.000   1.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.000   0.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.668  -0.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.338   0.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.338   1.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.668   2.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.334  -0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.668   0.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.004  -0.769   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.004   0.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.331   0.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.665   0.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.000   0.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.334   0.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.000  -1.539   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.334  -2.309   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9   10                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    5                                                       
CONECT    7    2                                                            
CONECT    8    3    5                                                       
CONECT    9    4                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

Download
3D PDB for NP0337687 (alpha-Bergamotenol)
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SMILES for NP0337687 (alpha-Bergamotenol)
C\C(CO)=C\CCC1(C)C2CC1C(C)=CC2
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INCHI for NP0337687 (alpha-Bergamotenol)
InChI=1/C15H24O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,13-14,16H,4,7-10H2,1-3H3/b11-5-
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View in JSmol
Synonyms
ValueSource
a-BergamotenolGenerator
Α-bergamotenolGenerator
Chemical FormulaC15H24O
Average Mass220.3560 Da
Monoisotopic Mass220.18272 Da
IUPAC Name(2Z)-5-{2,6-dimethylbicyclo[3.1.1]hept-2-en-6-yl}-2-methylpent-2-en-1-ol
Traditional Name(2Z)-5-{2,6-dimethylbicyclo[3.1.1]hept-2-en-6-yl}-2-methylpent-2-en-1-ol
CAS Registry NumberNot Available
SMILES
C\C(CO)=C\CCC1(C)C2CC1C(C)=CC2
InChI Identifier
InChI=1/C15H24O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,13-14,16H,4,7-10H2,1-3H3/b11-5-
InChI KeyJGINTSAQGRHGMG-WZUFQYTHNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentBicyclic monoterpenoids  
Alternative Parents
Substituents
  • Pinane monoterpenoid
    • 

  • Bicyclic monoterpenoid
    • 

  • Fatty alcohol
    • 

  • Fatty acyl
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP3.18ChemAxon
pKa (Strongest Acidic)16.64ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity70.3 m³·mol⁻¹ChemAxon
Polarizability27.42 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 IDNot Available
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