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Showing NP-Card for 6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol (NP0259540)

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Record Information
Version2.0
Created at2022-09-08 01:27:07 UTC
Updated at2022-09-08 01:27:07 UTC
NP-MRD IDNP0259540
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol
Description6-Methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol 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 ). 6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol is found in Streptomyces griseus. Based on a literature review very few articles have been published on 6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0259540 (6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol)


  Mrv1652309082203272D          

 24 24  0  0  0  0            999 V2000
    1.1018   -1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    1.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    0.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2964   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0108   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1542   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398   -1.5246    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  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
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3D MOL for NP0259540 (6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol)

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3D SDF for NP0259540 (6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol)

  Mrv1652309082203272D          

 24 24  0  0  0  0            999 V2000
    1.1018   -1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    1.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    0.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2964   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0108   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1542   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398   -1.5246    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  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259540

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCCCC1(O)CC(O)=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H40O2/c1-19(2)14-12-10-8-6-4-5-7-9-11-13-17-22(24)18-21(23)16-15-20(22)3/h15-16,19,23-24H,4-14,17-18H2,1-3H3

> <INCHI_KEY>
WCOSYNAQNSDAEF-UHFFFAOYSA-N

> <FORMULA>
C22H40O2

> <MOLECULAR_WEIGHT>
336.56

> <EXACT_MASS>
336.302830528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.41294719085651

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol

> <JCHEM_LOGP>
6.481512656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.531492690718931

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.764588695090465

> <JCHEM_PKA_STRONGEST_BASIC>
-3.216102882429908

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
106.56219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0259540 (6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol)
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PDB for NP0259540 (6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.057  -3.202   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -1.842   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.205  -1.788   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.928  -0.429   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.112   0.877   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.835   2.237   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.427   0.824   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.150  -0.536   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.534   0.139   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.483  -1.306   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.817  -0.536   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.151  -1.306   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.484  -0.536   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.818  -1.306   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.152  -0.536   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.486  -1.306   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.819  -0.536   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.153  -1.306   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.487  -0.536   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.820  -1.306   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.154  -0.536   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.488  -1.306   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.821  -0.536   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.488  -2.846   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

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3D PDB for NP0259540 (6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol)
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SMILES for NP0259540 (6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol)
CC(C)CCCCCCCCCCCCC1(O)CC(O)=CC=C1C
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INCHI for NP0259540 (6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol)
InChI=1S/C22H40O2/c1-19(2)14-12-10-8-6-4-5-7-9-11-13-17-22(24)18-21(23)16-15-20(22)3/h15-16,19,23-24H,4-14,17-18H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H40O2
Average Mass336.5600 Da
Monoisotopic Mass336.30283 Da
IUPAC Name6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol
Traditional Name6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol
CAS Registry NumberNot Available
SMILES
CC(C)CCCCCCCCCCCCC1(O)CC(O)=CC=C1C
InChI Identifier
InChI=1S/C22H40O2/c1-19(2)14-12-10-8-6-4-5-7-9-11-13-17-22(24)18-21(23)16-15-20(22)3/h15-16,19,23-24H,4-14,17-18H2,1-3H3
InChI KeyWCOSYNAQNSDAEF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces griseusLOTUS Database
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
    • 

  • Enol
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP6.48ChemAxon
pKa (Strongest Acidic)9.76ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity106.56 m³·mol⁻¹ChemAxon
Polarizability44.41 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 Compound163192339  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]