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Showing NP-Card for [S-(Z)]-2,6-Dimethyl-4,7-octadien-2-ol (NP0057244)

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Record Information
Version1.0
Created at2022-04-28 02:44:25 UTC
Updated at2022-04-28 02:44:25 UTC
NP-MRD IDNP0057244
Secondary Accession NumbersNone
Natural Product Identification
Common Name[S-(Z)]-2,6-Dimethyl-4,7-octadien-2-ol
Description(4Z,6S)-2,6-dimethylocta-4,7-dien-2-ol 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 ). [S-(Z)]-2,6-Dimethyl-4,7-octadien-2-ol is found in Achillea filipendulina. It was first documented in 2000 (PMID: 35476376). Based on a literature review a significant number of articles have been published on (4Z,6S)-2,6-dimethylocta-4,7-dien-2-ol (PMID: 35477185) (PMID: 35477184) (PMID: 35477183) (PMID: 35477182).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0057244 ([S-(Z)]-2,6-Dimethyl-4,7-octadien-2-ol)


  Mrv1652304282204442D          

 11 10  0  0  1  0            999 V2000
    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  2  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
   -1.6500   -1.4289    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
    1.2375   -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
    2.8875   -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 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
  4  5  2  0  0  0  0
  3  6  1  1  0  0  0
  1  7  1  0  0  0  0
  7  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
M  END
Download

3D MOL for NP0057244 ([S-(Z)]-2,6-Dimethyl-4,7-octadien-2-ol)

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
    1.9157    2.3969   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    1.2689   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621    0.0308    0.0889 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1068   -1.1987   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412    0.2402    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721   -0.2630    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -1.1540    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -0.4142    0.3871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8221   -1.2348   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    0.8916   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795   -0.1537    1.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    2.4747    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    3.3060   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    1.1983   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -0.0794    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -2.0849   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -1.1265   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653   -1.4137   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573    0.9393    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423    0.0088    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -2.0660    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534   -1.4027   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -2.2628   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   -1.3637   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9937   -0.7547   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    1.6009   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    1.3191    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    0.6715   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832    0.6259    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  1
  4 16  1  0
  4 17  1  0
  4 18  1  0
  3 15  1  1
  2 14  1  0
  1 12  1  0
  1 13  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END
Download

3D SDF for NP0057244 ([S-(Z)]-2,6-Dimethyl-4,7-octadien-2-ol)


  Mrv1652304282204442D          

 11 10  0  0  1  0            999 V2000
    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  2  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
   -1.6500   -1.4289    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
    1.2375   -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
    2.8875   -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 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
  4  5  2  0  0  0  0
  3  6  1  1  0  0  0
  1  7  1  0  0  0  0
  7  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
M  END
> <DATABASE_ID>
NP0057244

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](C=C)\C=C/CC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5-7,9,11H,1,8H2,2-4H3/b7-6-/t9-/m0/s1

> <INCHI_KEY>
NIABCYMKLMSQTM-NMTCXDENSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.02310846239019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,6S)-2,6-dimethylocta-4,7-dien-2-ol

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.4572890873333333

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.48899791278816

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2727123129464584

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.7042

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,6S)-2,6-dimethylocta-4,7-dien-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0057244 ([S-(Z)]-2,6-Dimethyl-4,7-octadien-2-ol)

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PDB for NP0057244 ([S-(Z)]-2,6-Dimethyl-4,7-octadien-2-ol)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -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      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.850  -2.874   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.850   0.206   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0057244 ([S-(Z)]-2,6-Dimethyl-4,7-octadien-2-ol)
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SMILES for NP0057244 ([S-(Z)]-2,6-Dimethyl-4,7-octadien-2-ol)
C[C@@H](C=C)\C=C/CC(C)(C)O
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INCHI for NP0057244 ([S-(Z)]-2,6-Dimethyl-4,7-octadien-2-ol)
InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5-7,9,11H,1,8H2,2-4H3/b7-6-/t9-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H18O
Average Mass154.2530 Da
Monoisotopic Mass154.13577 Da
IUPAC Name(4Z,6S)-2,6-dimethylocta-4,7-dien-2-ol
Traditional Name(4Z,6S)-2,6-dimethylocta-4,7-dien-2-ol
CAS Registry NumberNot Available
SMILES
C[C@@H](C=C)\C=C/CC(C)(C)O
InChI Identifier
InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5-7,9,11H,1,8H2,2-4H3/b7-6-/t9-/m0/s1
InChI KeyNIABCYMKLMSQTM-NMTCXDENSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Achillea filipendulinaPlant
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
logP2.8ALOGPS
logP2.46ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)18.49ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.7 m³·mol⁻¹ChemAxon
Polarizability19.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 Compound162982838  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Nagendra L, Boro H, Mannar V: Bacterial Infections in Diabetes. 2000. [PubMed:35476376  ] 
  2. Mungmunpuntipantip R, Wiwanitkit V: Antineutrophil cytoplasmic antibody, glomerulonephritis and inactivated SARS-CoV-2 vaccine: comment on the article by Garcia et al. ACR Open Rheumatol. 2022 Apr 27. doi: 10.1002/acr2.11438. [PubMed:35477185  ] 
  3. Zhang J, Bellocco R, Sandborgh-Englund G, Yu J, Sallberg Chen M, Ye W: Poor oral health and esophageal cancer risk: a nationwide cohort study. Cancer Epidemiol Biomarkers Prev. 2022 Apr 27. pii: 694791. doi: 10.1158/1055-9965.EPI-22-0151. [PubMed:35477184  ] 
  4. Silva TCD, Santos WAD, Pinto SAG, Rocha PRD, Hurtado ECP, Bonamin LV: Phenotypic Changes in Mammary Adenocarcinoma (4T1) cells In Vitro after Treatment with Carcinosinum. Homeopathy. 2022 Apr 27. doi: 10.1055/s-0041-1740967. [PubMed:35477183  ] 
  5. Mukherjee S, Bandlamudi C, Hellmann MD, Kemel Y, Drill E, Rizvi H, Tkachuk K, Khurram A, Walsh MF, Zauderer MG, Mandelker D, Topka S, Zehir A, Srinivasan P, Esai Selvan M, Carlo MI, Cadoo KA, Latham A, Hamilton JG, Liu YL, Lipkin SM, Belhadj S, Bond GL, Gumus ZH, Klein RJ, Ladanyi M, Solit DB, Robson ME, Jones DR, Kris MG, Vijai J, Stadler ZK, Amos CI, Taylor BS, Berger MF, Rudin CM, Offit K: Germline Pathogenic Variants Impact Clinicopathology of Advanced Lung Cancer. Cancer Epidemiol Biomarkers Prev. 2022 Apr 27. pii: 694787. doi: 10.1158/1055-9965.EPI-21-1287. [PubMed:35477182  ]