Np mrd loader

Showing NP-Card for khrinone A (NP0001526)

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Record Information
Version2.0
Created at2020-08-25 21:33:49 UTC
Updated at2021-08-10 02:54:59 UTC
NP-MRD IDNP0001526
Secondary Accession NumbersNone
Natural Product Identification
Common Namekhrinone A
DescriptionCyclohexylbenzene belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. khrinone A is found in Dalbergia parviflora . Based on a literature review very few articles have been published on cyclohexylbenzene.
Structure
Data?1628564099
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0001526 (khrinone A)


  Mrv1572004191604232D          

 12 13  0  0  0  0            999 V2000
    0.7145    3.7125    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
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    0.7145    2.0625    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  1  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  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
Download

3D MOL for NP0001526 (khrinone A)

NP0001526
     RDKit          3D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.8310   -0.3396   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -1.3166   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -1.0016   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641    0.2910   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430    0.6244    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -0.0366    1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    0.4509    1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -0.2873    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -0.6277   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    0.2967   -1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    1.2611   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    0.9713   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680   -0.5855   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130   -2.3601   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -1.8293   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259    1.7351    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -1.1340    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079    0.2917    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    0.2239    2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554    1.5518    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921   -1.2231    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9521    0.3012    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -0.6160   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -1.6904   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844    1.2163   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -0.1905   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    2.3081    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    1.7151   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  2  0
 12  1  1  0
 10  5  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
M  END
Download

3D SDF for NP0001526 (khrinone A)


  Mrv1572004191604232D          

 12 13  0  0  0  0            999 V2000
    0.7145    3.7125    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
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    0.7145    2.0625    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  1  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  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001526

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CCC(CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2

> <INCHI_KEY>
IGARGHRYKHJQSM-UHFFFAOYSA-N

> <FORMULA>
C12H16

> <MOLECULAR_WEIGHT>
160.26

> <EXACT_MASS>
160.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.935144598836473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
cyclohexylbenzene

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
4.088235059

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
52.2496

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyl cyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0001526 (khrinone A)

NP0001526
     RDKit          3D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.8310   -0.3396   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -1.3166   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -1.0016   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641    0.2910   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430    0.6244    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -0.0366    1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    0.4509    1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -0.2873    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -0.6277   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    0.2967   -1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    1.2611   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    0.9713   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680   -0.5855   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130   -2.3601   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -1.8293   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259    1.7351    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -1.1340    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079    0.2917    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    0.2239    2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554    1.5518    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921   -1.2231    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9521    0.3012    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -0.6160   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -1.6904   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844    1.2163   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -0.1905   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    2.3081    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    1.7151   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  2  0
 12  1  1  0
 10  5  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
M  END
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PDB for NP0001526 (khrinone A)

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       1.334   6.930   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      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  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   11                                                       
CONECT    8    4   11                                                       
CONECT    9    5   12                                                       
CONECT   10    6   12                                                       
CONECT   11    7    8   12                                                  
CONECT   12    9   10   11                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for NP0001526 (khrinone A)

COMPND    NP0001526
HETATM    1  C1  UNL     1       3.831  -0.340  -0.622  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.840  -1.317  -0.651  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.515  -1.002  -0.431  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.164   0.291  -0.181  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.243   0.624   0.052  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.751  -0.037   1.314  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.187   0.451   1.484  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.028  -0.287   0.497  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.273  -0.628  -0.739  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.156   0.297  -1.074  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.150   1.261  -0.153  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.482   0.971  -0.369  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.868  -0.586  -0.793  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.113  -2.360  -0.851  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.802  -1.829  -0.472  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.326   1.735   0.239  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.738  -1.134   1.165  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.208   0.292   2.221  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.509   0.224   2.524  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.155   1.552   1.291  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.392  -1.223   1.016  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.952   0.301   0.297  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.984  -0.616  -1.616  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.909  -1.690  -0.649  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.584   1.216  -1.563  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.557  -0.190  -1.894  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.922   2.308   0.043  1.00  0.00           H  
HETATM   28  H16 UNL     1       4.268   1.715  -0.351  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    4   15
CONECT    4    5   11
CONECT    5    6   10   16
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   23   24
CONECT   10   25   26
CONECT   11   12   12   27
CONECT   12   28
END
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SMILES for NP0001526 (khrinone A)

C1CCC(CC1)C1=CC=CC=C1
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INCHI for NP0001526 (khrinone A)

InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2
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View in JSmol
Synonyms
ValueSource
PhenylcyclohexaneMeSH
Chemical FormulaC12H16
Average Mass160.2600 Da
Monoisotopic Mass160.12520 Da
IUPAC Namecyclohexylbenzene
Traditional Namephenyl cyclohexane
CAS Registry NumberNot Available
SMILES
C1CCC(CC1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2
InChI KeyIGARGHRYKHJQSM-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400Mz MHz, DMSO, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400Mz, DMSO, simulated)rgf8b@missouri.eduNot AvailableNot Available2020-08-25View Spectrum
Species
Species of Origin
Species NameSourceReference
Dalbergia parvifloraPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP4.71ALOGPS
logP4.09ChemAxon
logS-5.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity52.25 m³·mol⁻¹ChemAxon
Polarizability19.94 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 ID12674
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available