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Showing NP-Card for Alloocimene I (NP0046288)

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Record Information
Version2.0
Created at2022-03-17 19:55:37 UTC
Updated at2022-03-17 19:55:37 UTC
NP-MRD IDNP0046288
Secondary Accession NumbersNone
Natural Product Identification
Common NameAlloocimene I
DescriptionAlloocimene I, also known as trans-alloocimene, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, alloocimene I is considered to be a hydrocarbon lipid molecule. Alloocimene I is found in Foeniculum vulgare , Angelica gigas, Artemisia dracunculus, Bellis perennis, Citrus aurantifolia , Citrus aurantium , Citrus hystrix , Citrus limon , Citrus grandis , Citrus paradisi , Citrus reticulata , Citrus sinensis , Cleonia lusitanica, Cymbopogon flexuosus, Eucalyptus grandis x urophylla , Ferulago trachycarpa, Houttuynia cordata , Leonotis leonurus, Mangifera indica , Micromeria juliana, Piper marginatum, Rhanterium epapposum, Satureja subspicata , Sequoiadendron giganteum, Syzygium nervosum, Tagetes minuta and Vaccinium virgatum. Alloocimene I is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046288 (Alloocimene I)


  Mrv1533007301516512D          

 13 12  0  0  0  0            999 V2000
    3.7125    2.1434    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
    2.0625    2.1434    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
    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
    2.0625    0.7145    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
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
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3D MOL for NP0046288 (Alloocimene I)

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3D SDF for NP0046288 (Alloocimene I)

  Mrv1533007301516512D          

 13 12  0  0  0  0            999 V2000
    3.7125    2.1434    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
    2.0625    2.1434    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
    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
    2.0625    0.7145    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
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046288

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C=C(C)C)=C(\[H])/C(/C)=C(\[H])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-SOYUKNQTSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.13872012935839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.421232796

> <ALOGPS_LOGS>
-2.45

> <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

> <ALOGPS_SOLUBILITY>
4.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-octa-2,4,6-triene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046288 (Alloocimene I)
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PDB for NP0046288 (Alloocimene I)
HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   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       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160   2.667   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       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       6.930   1.334   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       1.540   2.667   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       4.620   0.000   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    1   10   11                                                  
CONECT    6    7    8   12                                                  
CONECT    7    6    9                                                       
CONECT    8    6   10   13                                                  
CONECT    9    2    3    7                                                  
CONECT   10    4    5    8                                                  
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0046288 (Alloocimene I)
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SMILES for NP0046288 (Alloocimene I)
[H]\C(C=C(C)C)=C(\[H])/C(/C)=C(\[H])C
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INCHI for NP0046288 (Alloocimene I)
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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Synonyms
ValueSource
(4E,6E)-Allo-ocimeneChEBI
(4E,6E)-AllocimeneChEBI
(4E,6E)-AlloocimeneChEBI
(e,e)-2,6-Dimethyl-2,4,6-octatrieneChEBI
trans,trans-Allo-ocimeneChEBI
trans,trans-AlloocimeneChEBI
trans-Allo-ocimeneChEBI
trans-AlloocimeneChEBI
AlloocimeneMeSH
Alloocimene, (e,Z)-isomerMeSH
Alloocimene, (Z,Z)-isomerMeSH
Alloocimene, (e,e)-isomerMeSH
Allo-ocimeneMeSH
Chemical FormulaC10H16
Average Mass136.2380 Da
Monoisotopic Mass136.12520 Da
IUPAC Name(4E,6E)-2,6-dimethylocta-2,4,6-triene
Traditional Name2,6-dimethyl-octa-2,4,6-triene
CAS Registry NumberNot Available
SMILES
[H]\C(C=C(C)C)=C(\[H])/C(/C)=C(\[H])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-SOYUKNQTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anethum foeniculumPlant
Angelica gigasLOTUS Database
Apium graveolensFooDB
Artemisia dracunculusLOTUS Database
Bellis perennisLOTUS Database
Citrus aurantiifoliaPlant
Citrus aurantiumPlant
Citrus hystrixPlant
Citrus limonPlant
Citrus maximaPlant
Citrus paradisiPlant
Citrus reticulataPlant
Citrus X sinensis (L.) Osbeck (pro. sp.)Plant
Cleonia lusitanicaLOTUS Database
Cymbopogon flexuosusLOTUS Database
Eucalyptus grandis x urophyllaPlant
Ferulago trachycarpaLOTUS Database
Houttuynia cordataPlant
Leonotis leonurusLOTUS Database
Mangifera indicaPlant
Micromeria julianaLOTUS Database
Piper marginatumLOTUS Database
Rhanterium epapposumLOTUS Database
Satureja subspicataPlant
Sequoiadendron giganteumLOTUS Database
Syzygium nervosumLOTUS Database
Tagetes minutaLOTUS Database
Vaccinium virgatumLOTUS 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 Descriptors
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
logP4.36ALOGPS
logP3.42ChemAxon
logS-2.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.52 m³·mol⁻¹ChemAxon
Polarizability18.14 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 IDFDB003902  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5368821  
PDB IDNot Available
ChEBI ID141222  
Good Scents IDNot Available
References
General ReferencesNot Available