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Showing NP-Card for 3,7-dimethylocta-1,6-diene-3,4,5-triol (NP0154919)

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Record Information
Version1.0
Created at2022-09-02 11:54:13 UTC
Updated at2022-09-02 11:54:13 UTC
NP-MRD IDNP0154919
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,7-dimethylocta-1,6-diene-3,4,5-triol
Description3,7-Dimethylocta-1,6-diene-3,4,5-triol belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. 3,7-dimethylocta-1,6-diene-3,4,5-triol is found in Dictyophora indusiata. 3,7-Dimethylocta-1,6-diene-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0154919 (3,7-dimethylocta-1,6-diene-3,4,5-triol)


  Mrv1533004251504092D          

 13 12  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   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
   -1.2375   -0.7145    0.0000 O   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
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
M  END
Download

3D MOL for NP0154919 (3,7-dimethylocta-1,6-diene-3,4,5-triol)

     RDKit          3D

 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.3651    1.7918    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805    0.5218    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -0.0442   -0.1973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7545   -0.8077   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    0.9325   -1.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -1.0307    0.1227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1578   -2.0017    0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655   -0.4345    0.7926 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4893   -1.4472    1.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    0.6711    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    0.4431   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -0.8920   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227    1.6182   -1.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805    2.1152    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    2.5043    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254   -0.1514    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -1.6618   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -1.2057   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -0.1007   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439    0.7731   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -1.4830   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -1.8102    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -0.0479    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -1.9184    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7111    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357   -1.2550   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -0.8373   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -1.6670   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    2.5582   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212    1.4708   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400    1.6852   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 13  1  0
 11 10  2  3
 10  8  1  0
  8  9  1  0
  8  6  1  0
  6  7  1  0
  6  3  1  0
  3  4  1  0
  3  5  1  6
  3  2  1  0
  2  1  2  3
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 10 25  1  0
  8 23  1  1
  9 24  1  0
  6 21  1  6
  7 22  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  2 16  1  0
  1 14  1  0
  1 15  1  0
M  END
Download

3D SDF for NP0154919 (3,7-dimethylocta-1,6-diene-3,4,5-triol)


  Mrv1533004251504092D          

 13 12  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   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
   -1.2375   -0.7145    0.0000 O   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
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154919

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O3/c1-5-10(4,13)9(12)8(11)6-7(2)3/h5-6,8-9,11-13H,1H2,2-4H3

> <INCHI_KEY>
UBKAPFPNNLGJBH-UHFFFAOYSA-N

> <FORMULA>
C10H18O3

> <MOLECULAR_WEIGHT>
186.251

> <EXACT_MASS>
186.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.516241253271307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethylocta-1,6-diene-3,4,5-triol

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.6535926986666668

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.15459500062548

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.817586908915647

> <JCHEM_PKA_STRONGEST_BASIC>
-3.353591801835215

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
52.7756

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethylocta-1,6-diene-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0154919 (3,7-dimethylocta-1,6-diene-3,4,5-triol)

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PDB for NP0154919 (3,7-dimethylocta-1,6-diene-3,4,5-triol)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -2.667   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      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.104  -3.231   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.564  -4.771   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.540  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770  -6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0154919 (3,7-dimethylocta-1,6-diene-3,4,5-triol)
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SMILES for NP0154919 (3,7-dimethylocta-1,6-diene-3,4,5-triol)
CC(C)=CC(O)C(O)C(C)(O)C=C
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INCHI for NP0154919 (3,7-dimethylocta-1,6-diene-3,4,5-triol)
InChI=1S/C10H18O3/c1-5-10(4,13)9(12)8(11)6-7(2)3/h5-6,8-9,11-13H,1H2,2-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H18O3
Average Mass186.2510 Da
Monoisotopic Mass186.12559 Da
IUPAC Name3,7-dimethylocta-1,6-diene-3,4,5-triol
Traditional Name3,7-dimethylocta-1,6-diene-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CC(C)=CC(O)C(O)C(C)(O)C=C
InChI Identifier
InChI=1S/C10H18O3/c1-5-10(4,13)9(12)8(11)6-7(2)3/h5-6,8-9,11-13H,1H2,2-4H3
InChI KeyUBKAPFPNNLGJBH-UHFFFAOYSA-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
Dictyophora indusiataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentAcyclic monoterpenoids  
Alternative Parents
Substituents
  • Acyclic monoterpenoid
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP-0.08ALOGPS
logP0.65ChemAxon
logS-0.79ALOGPS
pKa (Strongest Acidic)12.82ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.78 m³·mol⁻¹ChemAxon
Polarizability20.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 Compound100935235  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]