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Showing NP-Card for (3S),7-Dimethylocta-1,5-dien-3,7-diol (NP0046451)

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Record Information
Version2.0
Created at2022-03-17 20:01:17 UTC
Updated at2022-03-17 20:01:17 UTC
NP-MRD IDNP0046451
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3S),7-Dimethylocta-1,5-dien-3,7-diol
Description (3S),7-Dimethylocta-1,5-dien-3,7-diol is found in Achillea ligustica, Cinnamomum camphora and Litsea cubeba .
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046451 ((3S),7-Dimethylocta-1,5-dien-3,7-diol)

Diol (3,7-dimethylocta-1,5-dien-3,7-)
  Mrv1572001071617062D          

 12 11  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
    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
   -0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 O   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
    0.3020   -1.1270    0.0000 C   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
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
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3D MOL for NP0046451 ((3S),7-Dimethylocta-1,5-dien-3,7-diol)

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3D SDF for NP0046451 ((3S),7-Dimethylocta-1,5-dien-3,7-diol)
Diol (3,7-dimethylocta-1,5-dien-3,7-)
  Mrv1572001071617062D          

 12 11  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
    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
   -0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 O   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
    0.3020   -1.1270    0.0000 C   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
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046451

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3

> <INCHI_KEY>
QEOHJVNDENHRCH-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.818189072881324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethylocta-3,7-diene-2,6-diol

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.3759430523333336

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.291805638474667

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.781254105926628

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1553935849547616

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
52.1553

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethylocta-3,7-diene-2,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046451 ((3S),7-Dimethylocta-1,5-dien-3,7-diol)
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PDB for NP0046451 ((3S),7-Dimethylocta-1,5-dien-3,7-diol)
HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Diol (3,7-dimethylocta-1,5-dien-3,7-)             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.850   2.874   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.104  -0.564   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.850  -0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564  -2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9   11                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10   12                                             
CONECT    8    7                                                            
CONECT    9    3                                                            
CONECT   10    7                                                            
CONECT   11    3                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0046451 ((3S),7-Dimethylocta-1,5-dien-3,7-diol)
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SMILES for NP0046451 ((3S),7-Dimethylocta-1,5-dien-3,7-diol)
CC(C)(O)C=CCC(C)(O)C=C
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INCHI for NP0046451 ((3S),7-Dimethylocta-1,5-dien-3,7-diol)
InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3
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SynonymsNot Available
Chemical FormulaC10H18O2
Average Mass170.2520 Da
Monoisotopic Mass170.13068 Da
IUPAC Name2,6-dimethylocta-3,7-diene-2,6-diol
Traditional Name2,6-dimethylocta-3,7-diene-2,6-diol
CAS Registry NumberNot Available
SMILES
CC(C)(O)C=CCC(C)(O)C=C
InChI Identifier
InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3
InChI KeyQEOHJVNDENHRCH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Achillea ligusticaLOTUS Database
Cinnamomum camphoraLOTUS Database
Litsea cubebaPlant
VitisFooDB
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
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1.62ALOGPS
logP1.38ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)17.78ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.16 m³·mol⁻¹ChemAxon
Polarizability19.82 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 IDFDB004413  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound527050  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available