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Showing NP-Card for dibenzyl (NP0141915)

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Record Information
Version2.0
Created at2022-09-01 20:20:18 UTC
Updated at2022-09-01 20:20:18 UTC
NP-MRD IDNP0141915
Secondary Accession NumbersNone
Natural Product Identification
Common Namedibenzyl
Description1,2-Dihydrostilbene, also known as 1,2-diphenylethane or dibenzyl, belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Thus, 1,2-dihydrostilbene is considered to be an aromatic polyketide lipid molecule. dibenzyl is found in Bletilla striata. dibenzyl was first documented in 2013 (PMID: 23724644). 1,2-Dihydrostilbene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0141915 (dibenzyl)


  Mrv1572004191603272D          

 14 15  0  0  0  0            999 V2000
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for NP0141915 (dibenzyl)

     RDKit          3D

 28 29  0  0  0  0  0  0  0  0999 V2000
    4.5463    0.2119    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295   -0.4100   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -0.6859   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -0.3763    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -0.6880    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362    0.5027   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    0.3065   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -0.2604   -1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726   -0.4480   -1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663   -0.0794   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554    0.4894    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882    0.6737    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321    0.2505    1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784    0.5314    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    0.4241    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285   -0.6592   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -1.1697   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -0.8205    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -1.5715   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    1.4137    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    0.6405   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -0.5495   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861   -0.8916   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6293   -0.2332   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713    0.7714    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    1.1136    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351    0.4980    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    1.0157    2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  1 14  1  0
 14 13  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 13  4  1  0
 12  7  1  0
  6 20  1  0
  6 21  1  0
  5 18  1  0
  5 19  1  0
  3 17  1  0
  2 16  1  0
  1 15  1  0
 14 28  1  0
 13 27  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

3D SDF for NP0141915 (dibenzyl)


  Mrv1572004191603272D          

 14 15  0  0  0  0            999 V2000
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C(CC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2

> <INCHI_KEY>
QWUWMCYKGHVNAV-UHFFFAOYSA-N

> <FORMULA>
C14H14

> <MOLECULAR_WEIGHT>
182.266

> <EXACT_MASS>
182.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.880915431076346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-phenylethyl)benzene

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.5096085079999995

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
60.39620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibenzyl

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0141915 (dibenzyl)

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PDB for NP0141915 (dibenzyl)
HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   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      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   13                                                       
CONECT    8    4   13                                                       
CONECT    9    5   14                                                       
CONECT   10    6   14                                                       
CONECT   11   12   13                                                       
CONECT   12   11   14                                                       
CONECT   13    7    8   11                                                  
CONECT   14    9   10   12                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0141915 (dibenzyl)
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SMILES for NP0141915 (dibenzyl)
C(CC1=CC=CC=C1)C1=CC=CC=C1
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INCHI for NP0141915 (dibenzyl)
InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2
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View in JSmol
Synonyms
ValueSource
(2-Phenylethyl)benzeneChEBI
1,2-DiphenylethaneChEBI
BibenzylChEBI
DibenzylChEBI
DiphenylethaneChEBI
Sym-diphenylethaneChEBI
1,2-DihydrostilbeneMeSH
1,1'-(1,2-Ethanediyl)bis(benzene)MeSH
Chemical FormulaC14H14
Average Mass182.2660 Da
Monoisotopic Mass182.10955 Da
IUPAC Name(2-phenylethyl)benzene
Traditional Namedibenzyl
CAS Registry NumberNot Available
SMILES
C(CC1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChI KeyQWUWMCYKGHVNAV-UHFFFAOYSA-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
Bletilla striataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups  to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassStilbenes  
Sub ClassNot Available
Direct ParentStilbenes  
Alternative Parents
Substituents
  • Stilbene
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Aromatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Hydrocarbon
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP4.74ALOGPS
logP4.51ChemAxon
logS-5.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity60.4 m³·mol⁻¹ChemAxon
Polarizability21.88 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 IDC14685  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBibenzyl  
METLIN IDNot Available
PubChem Compound7647  
PDB IDNot Available
ChEBI ID34047  
Good Scents IDNot Available
References
General References
  1. Gong CY, Lu B, Yang L, Wang L, Ji LL: [Bibenzyl from Dendrobium inhibits angiogenesis and its underlying mechanism]. Yao Xue Xue Bao. 2013 Mar;48(3):337-42. [PubMed:23724644  ] 
  2. LOTUS database [Link]