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Showing NP-Card for (2z)-2-ethyl-5,5-dimethylhepta-2,6-diene-1,4-diol (NP0291522)

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Record Information
Version1.0
Created at2022-09-09 22:38:50 UTC
Updated at2022-09-09 22:38:50 UTC
NP-MRD IDNP0291522
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2z)-2-ethyl-5,5-dimethylhepta-2,6-diene-1,4-diol
Description (2z)-2-ethyl-5,5-dimethylhepta-2,6-diene-1,4-diol is found in Otanthus maritimus.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0291522 ((2z)-2-ethyl-5,5-dimethylhepta-2,6-diene-1,4-diol)


  Mrv1652309102200382D          

 13 12  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for NP0291522 ((2z)-2-ethyl-5,5-dimethylhepta-2,6-diene-1,4-diol)

     RDKit          3D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -2.3750   -2.1662    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -1.5276   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203   -0.0567   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    0.5299    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142    0.5457   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485    0.3474   -0.8078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4371    1.7524   -0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -0.0713    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829    0.1762   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155   -0.2386    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -0.9301    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473    0.8805   -1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425    2.0464   -1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -3.2289    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -1.6414    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -2.1049   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045    0.2391    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    1.6324    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    0.0882    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538    0.8449   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614    1.4546   -1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293   -0.1565   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -0.0930   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    2.0729    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -0.5793    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -0.9289    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277    0.6589    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -1.2026    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -1.8264    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -0.2356    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    1.0755   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347    0.2092   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162    2.4339   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9 12  1  0
 12 13  1  0
  9  8  2  0
  8  6  1  0
  6  7  1  0
  6  3  1  0
  3  4  1  0
  3  5  1  0
  3  2  1  0
  2  1  2  3
 11 28  1  0
 11 29  1  0
 11 30  1  0
 10 26  1  0
 10 27  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
  8 25  1  0
  6 23  1  6
  7 24  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  5 22  1  0
  2 16  1  0
  1 14  1  0
  1 15  1  0
M  END
Download

3D SDF for NP0291522 ((2z)-2-ethyl-5,5-dimethylhepta-2,6-diene-1,4-diol)


  Mrv1652309102200382D          

 13 12  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C(CO)=C\C(O)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-5-9(8-12)7-10(13)11(3,4)6-2/h6-7,10,12-13H,2,5,8H2,1,3-4H3/b9-7-

> <INCHI_KEY>
KJYOYOXKOGEYGF-CLFYSBASSA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.279

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.39284749325391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-ethyl-5,5-dimethylhepta-2,6-diene-1,4-diol

> <JCHEM_LOGP>
1.8291183040000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.217308013938311

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.218656586748526

> <JCHEM_PKA_STRONGEST_BASIC>
-2.734293658027142

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
56.2128

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-ethyl-5,5-dimethylhepta-2,6-diene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0291522 ((2z)-2-ethyl-5,5-dimethylhepta-2,6-diene-1,4-diol)

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PDB for NP0291522 ((2z)-2-ethyl-5,5-dimethylhepta-2,6-diene-1,4-diol)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.310   1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0291522 ((2z)-2-ethyl-5,5-dimethylhepta-2,6-diene-1,4-diol)
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SMILES for NP0291522 ((2z)-2-ethyl-5,5-dimethylhepta-2,6-diene-1,4-diol)
CC\C(CO)=C\C(O)C(C)(C)C=C
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INCHI for NP0291522 ((2z)-2-ethyl-5,5-dimethylhepta-2,6-diene-1,4-diol)
InChI=1S/C11H20O2/c1-5-9(8-12)7-10(13)11(3,4)6-2/h6-7,10,12-13H,2,5,8H2,1,3-4H3/b9-7-
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H20O2
Average Mass184.2790 Da
Monoisotopic Mass184.14633 Da
IUPAC Name(2Z)-2-ethyl-5,5-dimethylhepta-2,6-diene-1,4-diol
Traditional Name(2Z)-2-ethyl-5,5-dimethylhepta-2,6-diene-1,4-diol
CAS Registry NumberNot Available
SMILES
CC\C(CO)=C\C(O)C(C)(C)C=C
InChI Identifier
InChI=1S/C11H20O2/c1-5-9(8-12)7-10(13)11(3,4)6-2/h6-7,10,12-13H,2,5,8H2,1,3-4H3/b9-7-
InChI KeyKJYOYOXKOGEYGF-CLFYSBASSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Otanthus maritimusLOTUS Database
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
logP1.83ChemAxon
pKa (Strongest Acidic)14.22ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.21 m³·mol⁻¹ChemAxon
Polarizability21.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]