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Showing NP-Card for (4e,6z)-alloocimene (NP0315763)

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Record Information
Version2.0
Created at2022-09-11 14:33:25 UTC
Updated at2022-09-11 14:33:26 UTC
NP-MRD IDNP0315763
Secondary Accession NumbersNone
Natural Product Identification
Common Name(4e,6z)-alloocimene
DescriptionNeo-allo-ocimene belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. (4e,6z)-alloocimene is found in Aspergillus candidus and Citrus paradisi. (4e,6z)-alloocimene was first documented in 2015 (PMID: 28680993). Based on a literature review very few articles have been published on Neo-allo-ocimene.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0315763 ((4e,6z)-alloocimene)


  Mrv1652309112216332D          

 10  9  0  0  0  0            999 V2000
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    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
   -0.4125    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for NP0315763 ((4e,6z)-alloocimene)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.3453   -1.7474   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -0.2588   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    0.4093   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    1.8705   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   -0.3829   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105    0.1889    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -0.6074    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143   -0.0932    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    1.3700    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -0.9742    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061   -2.0951    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277   -2.1630   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499   -2.1409   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093    0.2505   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784    2.2367    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070    2.3160   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    2.2696   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -1.4608   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985    1.2720    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -1.6828    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269    1.9836    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.6289   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    1.5327    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249   -2.0129    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -0.6741   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266   -1.0354    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for NP0315763 ((4e,6z)-alloocimene)


  Mrv1652309112216332D          

 10  9  0  0  0  0            999 V2000
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    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
   -0.4125    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315763

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)/C=C/C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5-

> <INCHI_KEY>
GQVMHMFBVWSSPF-DAIHKBMKSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.026014004930005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,6Z)-2,6-dimethylocta-2,4,6-triene

> <JCHEM_LOGP>
3.421232796

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
50.52400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4E,6Z)-2,6-dimethylocta-2,4,6-triene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0315763 ((4e,6z)-alloocimene)

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PDB for NP0315763 ((4e,6z)-alloocimene)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850   1.334   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  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   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
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0315763 ((4e,6z)-alloocimene)
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SMILES for NP0315763 ((4e,6z)-alloocimene)
C\C=C(\C)/C=C/C=C(C)C
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INCHI for NP0315763 ((4e,6z)-alloocimene)
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5-
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H16
Average Mass136.2380 Da
Monoisotopic Mass136.12520 Da
IUPAC Name(4E,6Z)-2,6-dimethylocta-2,4,6-triene
Traditional Name(4E,6Z)-2,6-dimethylocta-2,4,6-triene
CAS Registry NumberNot Available
SMILES
C\C=C(\C)/C=C/C=C(C)C
InChI Identifier
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5-
InChI KeyGQVMHMFBVWSSPF-DAIHKBMKSA-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
Aspergillus candidusLOTUS Database
Citrus paradisiLOTUS 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
    • 

  • Branched unsaturated hydrocarbon
    • 

  • Alkatriene
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Acyclic olefin
    • 

  • Hydrocarbon
    • 

  • 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
logP3.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.52 m³·mol⁻¹ChemAxon
Polarizability18.03 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 IDC00048486  
Chemspider ID4521739  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5371125  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Falahati M, Sepahvand A, Mahmoudvand H, Baharvand P, Jabbarnia S, Ghojoghi A, Yarahmadi M: Evaluation of the antifungal activities of various extracts from Pistacia atlantica Desf. Curr Med Mycol. 2015 Sep;1(3):25-32. doi: 10.18869/acadpub.cmm.1.3.25. [PubMed:28680993  ] 
  2. LOTUS database [Link]