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Showing NP-Card for trans-beta-Sesquiphellandrol (NP0047211)

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Record Information
Version2.0
Created at2022-03-17 20:36:27 UTC
Updated at2022-03-17 20:36:27 UTC
NP-MRD IDNP0047211
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrans-beta-Sesquiphellandrol
DescriptionTrans-beta-Sesquiphellandrol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Trans-beta-Sesquiphellandrol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047211 (trans-beta-Sesquiphellandrol)


  Mrv0541 02241223332D          

 16 16  0  0  0  0            999 V2000
   -0.3560    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  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
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
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3D MOL for NP0047211 (trans-beta-Sesquiphellandrol)

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3D SDF for NP0047211 (trans-beta-Sesquiphellandrol)

  Mrv0541 02241223332D          

 16 16  0  0  0  0            999 V2000
   -0.3560    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  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
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047211

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC=C(C)C)C1CC(O)C(=C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-9,12,14-16H,4-5,7,10H2,1-3H3

> <INCHI_KEY>
UNSGLJWOHGSVLW-UHFFFAOYSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.471046543327404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(6-methylhept-5-en-2-yl)-2-methylidenecyclohex-3-en-1-ol

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.692373684333333

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.011676600604577

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4814926548955576

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
72.065

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(6-methylhept-5-en-2-yl)-2-methylidenecyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047211 (trans-beta-Sesquiphellandrol)
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PDB for NP0047211 (trans-beta-Sesquiphellandrol)
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      -0.665   1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.665  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.668  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.997  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.997   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.668   1.922   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.332  -1.155   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.668  -2.695   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.997   1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.332   1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.997   3.465   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.332  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.997  -1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.997  -2.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.662  -3.465   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.332  -3.465   0.000  0.00  0.00           C+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    4                                                            
CONECT    8    3                                                            
CONECT    9    1   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

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3D PDB for NP0047211 (trans-beta-Sesquiphellandrol)
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SMILES for NP0047211 (trans-beta-Sesquiphellandrol)
CC(CCC=C(C)C)C1CC(O)C(=C)C=C1
Download
INCHI for NP0047211 (trans-beta-Sesquiphellandrol)
InChI=1S/C15H24O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-9,12,14-16H,4-5,7,10H2,1-3H3
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View in JSmol
Synonyms
ValueSource
trans-b-SesquiphellandrolGenerator
trans-Β-sesquiphellandrolGenerator
Chemical FormulaC15H24O
Average Mass220.3505 Da
Monoisotopic Mass220.18272 Da
IUPAC Name5-(6-methylhept-5-en-2-yl)-2-methylidenecyclohex-3-en-1-ol
Traditional Name5-(6-methylhept-5-en-2-yl)-2-methylidenecyclohex-3-en-1-ol
CAS Registry NumberNot Available
SMILES
CC(CCC=C(C)C)C1CC(O)C(=C)C=C1
InChI Identifier
InChI=1S/C15H24O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-9,12,14-16H,4-5,7,10H2,1-3H3
InChI KeyUNSGLJWOHGSVLW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Zingiber officinaleFooDB
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
  • Bisabolane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP4.17ALOGPS
logP3.69ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)18.01ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity72.06 m³·mol⁻¹ChemAxon
Polarizability27.47 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 IDFDB007830  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71444825  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available