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Showing NP-Card for (+/-)-Dihydrofarnesol (NP0338460)

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Record Information
Version2.0
Created at2024-09-11 15:34:45 UTC
Updated at2024-09-11 15:34:45 UTC
NP-MRD IDNP0338460
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+/-)-Dihydrofarnesol
Description Based on a literature review very few articles have been published on (+/-)-Dihydrofarnesol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338460 ((+/-)-Dihydrofarnesol)


  Mrv2104 05262318062D          

 16 15  0  0  0  0            999 V2000
    0.5155   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3747    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0892   -0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    1.0018    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  3  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  2  3  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
  6 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
Download

3D MOL for NP0338460 ((+/-)-Dihydrofarnesol)

Download
3D SDF for NP0338460 ((+/-)-Dihydrofarnesol)

  Mrv2104 05262318062D          

 16 15  0  0  0  0            999 V2000
    0.5155   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3747    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0892   -0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    1.0018    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  3  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  2  3  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
  6 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338460

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCO)CCC=C(C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C15H28O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,15-16H,5-6,8,10-12H2,1-4H3/b14-9+

> <INCHI_KEY>
OOOOFOPLSIWRAR-NTEUORMPNA-N

> <FORMULA>
C15H28O

> <MOLECULAR_WEIGHT>
224.388

> <EXACT_MASS>
224.214015522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
29.766677830995906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7,11-trimethyldodeca-6,10-dien-1-ol

> <JCHEM_LOGP>
4.411769592333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109791816239

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8759770595770613

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
74.2887

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dihydrofarnesol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0338460 ((+/-)-Dihydrofarnesol)
Download
PDB for NP0338460 ((+/-)-Dihydrofarnesol)
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       0.962  -0.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.296   0.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.630  -0.440   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.963   0.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.297  -0.440   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.631   0.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.964  -0.440   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.298   0.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.632  -0.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.965   0.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.299  -0.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.633   0.330   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.967  -0.440   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.965   1.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.631   1.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.296   1.870   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   10                                                            
CONECT   15    6                                                            
CONECT   16    2                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

Download
3D PDB for NP0338460 ((+/-)-Dihydrofarnesol)
Download
SMILES for NP0338460 ((+/-)-Dihydrofarnesol)
CC(CCO)CCC=C(C)CCC=C(C)C
Download
INCHI for NP0338460 ((+/-)-Dihydrofarnesol)
InChI=1/C15H28O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,15-16H,5-6,8,10-12H2,1-4H3/b14-9+
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H28O
Average Mass224.3880 Da
Monoisotopic Mass224.21402 Da
IUPAC Name3,7,11-trimethyldodeca-6,10-dien-1-ol
Traditional Namedihydrofarnesol
CAS Registry NumberNot Available
SMILES
CC(CCO)CCC=C(C)CCC=C(C)C
InChI Identifier
InChI=1/C15H28O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,15-16H,5-6,8,10-12H2,1-4H3/b14-9+
InChI KeyOOOOFOPLSIWRAR-NTEUORMPNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP4.41ChemAxon
pKa (Strongest Acidic)17.11ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity74.29 m³·mol⁻¹ChemAxon
Polarizability29.77 ųChemAxon
Number of Rings0ChemAxon
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 IDC00045534  
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 References