Np mrd loader

Showing NP-Card for (2e,6e)-4,8-dibromo-1,1-dichloro-3,7-dimethylocta-2,6-diene (NP0236417)

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Record Information
Version2.0
Created at2022-09-06 19:18:43 UTC
Updated at2022-09-06 19:18:44 UTC
NP-MRD IDNP0236417
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e,6e)-4,8-dibromo-1,1-dichloro-3,7-dimethylocta-2,6-diene
DescriptionPlocoralide A belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review very few articles have been published on Plocoralide A.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0236417 ((2e,6e)-4,8-dibromo-1,1-dichloro-3,7-dimethylocta-2,6-diene)


  Mrv1652309062221182D          

 14 13  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    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    1.4289    0.0000 Br  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
    1.2375   -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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 Br  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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for NP0236417 ((2e,6e)-4,8-dibromo-1,1-dichloro-3,7-dimethylocta-2,6-diene)

     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
    2.8629    1.8075    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    0.8379   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    0.5853   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    1.2543    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336    0.3003    1.5709 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9749   -0.7697    2.3375 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -0.5568    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   -1.6169    1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -0.4597   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093   -1.3852   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408   -0.9263   -2.1841 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996   -3.0758   -0.5479 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9498    0.1837   -1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264   -1.0313   -2.8481 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    1.9727   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    1.4676    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    2.8233    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519   -0.1326   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235    1.9394    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    1.9148    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294    0.9076    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512   -1.1520    3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -1.9527    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689   -2.5046    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802    0.3312   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072   -1.3015    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -0.3951   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    0.9343   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 13  1  0
 13 14  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
 13 27  1  0
 13 28  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  1
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
M  END
Download

3D SDF for NP0236417 ((2e,6e)-4,8-dibromo-1,1-dichloro-3,7-dimethylocta-2,6-diene)


  Mrv1652309062221182D          

 14 13  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    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    1.4289    0.0000 Br  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
    1.2375   -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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 Br  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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CBr)=C/CC(Br)C(\C)=C\C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H14Br2Cl2/c1-7(6-11)3-4-9(12)8(2)5-10(13)14/h3,5,9-10H,4,6H2,1-2H3/b7-3+,8-5+

> <INCHI_KEY>
DFVMAXZBJUPYKZ-IUMFQGNOSA-N

> <FORMULA>
C10H14Br2Cl2

> <MOLECULAR_WEIGHT>
364.93

> <EXACT_MASS>
361.883932

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
29.093499131905396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E)-4,8-dibromo-1,1-dichloro-3,7-dimethylocta-2,6-diene

> <JCHEM_LOGP>
5.094267428666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
74.6464

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E)-4,8-dibromo-1,1-dichloro-3,7-dimethylocta-2,6-diene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0236417 ((2e,6e)-4,8-dibromo-1,1-dichloro-3,7-dimethylocta-2,6-diene)

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PDB for NP0236417 ((2e,6e)-4,8-dibromo-1,1-dichloro-3,7-dimethylocta-2,6-diene)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-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   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6 Br   UNK     0       1.540   2.667   0.000  0.00  0.00          Br+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310  -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      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -2.310  -1.334   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       0.000  -2.667   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   14 Br   UNK     0       6.160   5.335   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0236417 ((2e,6e)-4,8-dibromo-1,1-dichloro-3,7-dimethylocta-2,6-diene)
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SMILES for NP0236417 ((2e,6e)-4,8-dibromo-1,1-dichloro-3,7-dimethylocta-2,6-diene)
C\C(CBr)=C/CC(Br)C(\C)=C\C(Cl)Cl
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INCHI for NP0236417 ((2e,6e)-4,8-dibromo-1,1-dichloro-3,7-dimethylocta-2,6-diene)
InChI=1S/C10H14Br2Cl2/c1-7(6-11)3-4-9(12)8(2)5-10(13)14/h3,5,9-10H,4,6H2,1-2H3/b7-3+,8-5+
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View in JSmol
Synonyms
ValueSource
4,8-Dibromo-1,1-dichloro-3,7-dimethyl-2E,6E-octadieneMeSH
Chemical FormulaC10H14Br2Cl2
Average Mass364.9300 Da
Monoisotopic Mass361.88393 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C\C(CBr)=C/CC(Br)C(\C)=C\C(Cl)Cl
InChI Identifier
InChI=1S/C10H14Br2Cl2/c1-7(6-11)3-4-9(12)8(2)5-10(13)14/h3,5,9-10H,4,6H2,1-2H3/b7-3+,8-5+
InChI KeyDFVMAXZBJUPYKZ-IUMFQGNOSA-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 OriginNot Available
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
    • 

  • Hydrocarbon derivative
    • 

  • Organochloride
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • Alkyl halide
    • 

  • Alkyl chloride
    • 

  • Alkyl bromide
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00035370  
Chemspider ID10480739  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21778151  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]