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Showing NP-Card for (1s,6s)-6-[(2s,6s)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol (NP0235758)

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Record Information
Version2.0
Created at2022-09-06 18:29:04 UTC
Updated at2022-09-06 18:29:04 UTC
NP-MRD IDNP0235758
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1s,6s)-6-[(2s,6s)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol
Description(1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1s,6s)-6-[(2s,6s)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol is found in Vittadinia cuneata. Based on a literature review very few articles have been published on (1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0235758 ((1s,6s)-6-[(2s,6s)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol)


  Mrv1652309062220292D          

 17 17  0  0  1  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  1  0  0  0
  7  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  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
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3D MOL for NP0235758 ((1s,6s)-6-[(2s,6s)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol)

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3D SDF for NP0235758 ((1s,6s)-6-[(2s,6s)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol)

  Mrv1652309062220292D          

 17 17  0  0  1  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  1  0  0  0
  7  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  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235758

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CO)CCC[C@H](C)[C@@H]1CCC(C)=C[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O2/c1-11-7-8-14(15(17)9-11)13(3)6-4-5-12(2)10-16/h9,12-17H,4-8,10H2,1-3H3/t12-,13-,14-,15+/m0/s1

> <INCHI_KEY>
GEEPKSLYIJDCEN-ZQDZILKHSA-N

> <FORMULA>
C15H28O2

> <MOLECULAR_WEIGHT>
240.387

> <EXACT_MASS>
240.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.075545142303838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol

> <JCHEM_LOGP>
3.1211699953333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.74611697560558

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.418322874712768

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0589975949042825

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
72.9456

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0235758 ((1s,6s)-6-[(2s,6s)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol)
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PDB for NP0235758 ((1s,6s)-6-[(2s,6s)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336   5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   16                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16    6   17                                                       
CONECT   17   16    2                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

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3D PDB for NP0235758 ((1s,6s)-6-[(2s,6s)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol)
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SMILES for NP0235758 ((1s,6s)-6-[(2s,6s)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol)
C[C@H](CO)CCC[C@H](C)[C@@H]1CCC(C)=C[C@H]1O
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INCHI for NP0235758 ((1s,6s)-6-[(2s,6s)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-ol)
InChI=1S/C15H28O2/c1-11-7-8-14(15(17)9-11)13(3)6-4-5-12(2)10-16/h9,12-17H,4-8,10H2,1-3H3/t12-,13-,14-,15+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H28O2
Average Mass240.3870 Da
Monoisotopic Mass240.20893 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C[C@H](CO)CCC[C@H](C)[C@@H]1CCC(C)=C[C@H]1O
InChI Identifier
InChI=1S/C15H28O2/c1-11-7-8-14(15(17)9-11)13(3)6-4-5-12(2)10-16/h9,12-17H,4-8,10H2,1-3H3/t12-,13-,14-,15+/m0/s1
InChI KeyGEEPKSLYIJDCEN-ZQDZILKHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Vittadinia cuneataLOTUS Database
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
    • 

  • Fatty alcohol
    • 

  • Fatty acyl
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • 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
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 Compound163040059  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]