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Showing NP-Card for 3,7-Dimethyl-3-octene-1,2,6,7-tetrol (NP0337755)

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Record Information
Version2.0
Created at2024-09-11 12:16:30 UTC
Updated at2024-09-11 12:16:30 UTC
NP-MRD IDNP0337755
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,7-Dimethyl-3-octene-1,2,6,7-tetrol
Description3,7-Dimethyl-3-octene-1,2,6,7-tetrol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. 3,7-Dimethyl-3-octene-1,2,6,7-tetrol was first documented in 2000 (PMID: 10656415). Based on a literature review very few articles have been published on 3,7-Dimethyl-3-octene-1,2,6,7-tetrol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337755 (3,7-Dimethyl-3-octene-1,2,6,7-tetrol)


  Mrv2104 05262314482D          

 14 13  0  0  0  0            999 V2000
   -2.8586   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600    0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -1.0323    0.0000 O   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
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for NP0337755 (3,7-Dimethyl-3-octene-1,2,6,7-tetrol)

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3D SDF for NP0337755 (3,7-Dimethyl-3-octene-1,2,6,7-tetrol)

  Mrv2104 05262314482D          

 14 13  0  0  0  0            999 V2000
   -2.8586   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600    0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -1.0323    0.0000 O   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
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337755

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C10H20O4/c1-7(8(12)6-11)4-5-9(13)10(2,3)14/h4,8-9,11-14H,5-6H2,1-3H3/b7-4+

> <INCHI_KEY>
QJGNMNVVLILWRD-QPJJXVBHNA-N

> <FORMULA>
C10H20O4

> <MOLECULAR_WEIGHT>
204.266

> <EXACT_MASS>
204.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.633251676150962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-3,7-dimethyloct-3-ene-1,2,6,7-tetrol

> <JCHEM_LOGP>
-0.7129591216666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.07719080642331

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.49467676531093

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9576338061367133

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
54.8912

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3,7-dimethyloct-3-ene-1,2,6,7-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337755 (3,7-Dimethyl-3-octene-1,2,6,7-tetrol)
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PDB for NP0337755 (3,7-Dimethyl-3-octene-1,2,6,7-tetrol)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.336  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.002   0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.333   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.336   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.670  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.004   0.384   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.339  -0.384   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.002   1.927   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.339   1.156   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.667  -1.927   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.336   1.927   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.670  -1.927   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10   11                                             
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    2                                                            
CONECT   11    2                                                            
CONECT   12    3                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0337755 (3,7-Dimethyl-3-octene-1,2,6,7-tetrol)
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SMILES for NP0337755 (3,7-Dimethyl-3-octene-1,2,6,7-tetrol)
C\C(=C/CC(O)C(C)(C)O)C(O)CO
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INCHI for NP0337755 (3,7-Dimethyl-3-octene-1,2,6,7-tetrol)
InChI=1/C10H20O4/c1-7(8(12)6-11)4-5-9(13)10(2,3)14/h4,8-9,11-14H,5-6H2,1-3H3/b7-4+
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SynonymsNot Available
Chemical FormulaC10H20O4
Average Mass204.2660 Da
Monoisotopic Mass204.13616 Da
IUPAC Name(3E)-3,7-dimethyloct-3-ene-1,2,6,7-tetrol
Traditional Name(3E)-3,7-dimethyloct-3-ene-1,2,6,7-tetrol
CAS Registry NumberNot Available
SMILES
C\C(=C/CC(O)C(C)(C)O)C(O)CO
InChI Identifier
InChI=1/C10H20O4/c1-7(8(12)6-11)4-5-9(13)10(2,3)14/h4,8-9,11-14H,5-6H2,1-3H3/b7-4+
InChI KeyQJGNMNVVLILWRD-QPJJXVBHNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Fatty alcohol
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • 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-0.71ChemAxon
pKa (Strongest Acidic)13.49ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity54.89 m³·mol⁻¹ChemAxon
Polarizability22.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00036344  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Osorio C, Duque C, Fujimoto Y: Oxygenated monoterpenoids from badea (Passiflora quadrangularis) fruit pulp. Phytochemistry. 2000 Jan;53(1):97-101. doi: 10.1016/s0031-9422(99)00436-7. [PubMed:10656415  ]