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Showing NP-Card for Patchouli alcohol (NP0047209)

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Record Information
Version2.0
Created at2022-03-17 20:36:25 UTC
Updated at2022-03-17 20:36:25 UTC
NP-MRD IDNP0047209
Secondary Accession NumbersNone
Natural Product Identification
Common NamePatchouli alcohol
Description Patchouli alcohol is found in Desmos cochinchinensis, Nardostachys chinensis , Nardostachys jatamsi, Pogostemon cablin , Pogostemon patchouli Pellet. , Valeriana celtica, Valeriana jatamansi, Valeriana officinalis and Valeriana phu.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047209 (Patchouli alcohol)


  Mrv0541 02241220452D          

 16 18  0  0  1  0            999 V2000
    1.7746    0.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -0.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -0.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -1.5236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3673   -1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -1.0904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7208   -1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241    0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  2  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
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 15  1  6  0  0  0
  5 16  1  1  0  0  0
M  END
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3D MOL for NP0047209 (Patchouli alcohol)

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3D SDF for NP0047209 (Patchouli alcohol)

  Mrv0541 02241220452D          

 16 18  0  0  1  0            999 V2000
    1.7746    0.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -0.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -0.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -1.5236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3673   -1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -1.0904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7208   -1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241    0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  2  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
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 15  1  6  0  0  0
  5 16  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0047209

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CCC2(O)C(C)(C)C3CC[C@@]2(C)C1C3

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14-,15?/m0/s1

> <INCHI_KEY>
GGHMUJBZYLPWFD-DUNKBJDJSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.731404307646002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.0³,⁸]undecan-3-ol

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.5033453626666664

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.2907522675014106

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.21849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
patchoulol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047209 (Patchouli alcohol)
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PDB for NP0047209 (Patchouli alcohol)
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  O   UNK     0       3.313   0.156   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.973  -0.603   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.192  -0.172   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.024  -1.211   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.924  -2.844   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.686  -3.281   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.282  -2.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.212  -3.058   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.779  -3.312   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.482  -1.368   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.214  -2.359   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.085   0.228   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.045   1.275   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.638   1.666   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.651  -1.331   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.118  -3.816   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    2    8   15                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10    2   13   14                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    7                                                            
CONECT   16    5                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

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3D PDB for NP0047209 (Patchouli alcohol)
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SMILES for NP0047209 (Patchouli alcohol)
C[C@H]1CCC2(O)C(C)(C)C3CC[C@@]2(C)C1C3
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INCHI for NP0047209 (Patchouli alcohol)
InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14-,15?/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H26O
Average Mass222.3663 Da
Monoisotopic Mass222.19837 Da
IUPAC Name(6S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.0³,⁸]undecan-3-ol
Traditional Namepatchoulol
CAS Registry Number5986-55-0
SMILES
C[C@H]1CCC2(O)C(C)(C)C3CC[C@@]2(C)C1C3
InChI Identifier
InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14-,15?/m0/s1
InChI KeyGGHMUJBZYLPWFD-DUNKBJDJSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Desmos cochinchinensisLOTUS Database
Nardostachys jatamansiPlant
Nardostachys jatamsiPlant
Pogostemon cablinPlant
Pogostemon patchouli Pellet.Plant
Valeriana celticaLOTUS Database
Valeriana jatamansiLOTUS Database
Valeriana officinalisLOTUS Database
Valeriana phuLOTUS Database
Zingiber officinaleFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentTertiary alcohols  
Alternative Parents
Substituents
  • Tertiary alcohol
    • 

  • Cyclic alcohol
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP4.19ALOGPS
logP3.5ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)0.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity66.22 m³·mol⁻¹ChemAxon
Polarizability26.73 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007819  
KNApSAcK IDC00003168  
Chemspider IDNot Available
KEGG Compound IDC09705  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPatchoulol  
METLIN IDNot Available
PubChem Compound442384  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available