NP-MRD: Showing NP-Card for bazzanin R (NP0030898)

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Record Information

Version

2.0

Created at

2021-06-19 22:07:55 UTC

Updated at

2021-06-29 23:59:10 UTC

NP-MRD ID

NP0030898

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bazzanin R

Provided By

JEOL Database JEOL Logo

Description

Bazzanin R belongs to the class of organic compounds known as halophenols. These are aromatic compounds containing benzene substituted by a hydroxyl group and a halogen atom. bazzanin R is found in Lepidozia incurvata. bazzanin R was first documented in 2003 (Scher, J. M., et al.). Based on a literature review very few articles have been published on Bazzanin R.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100073D          

 54 58  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100073D          

 54 58  0  0  0  0            999 V2000
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   -2.6849   -0.9092   -3.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    0.4134   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -1.3716    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390    0.1073   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.0717   -4.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    0.4220    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    4.3175    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    3.6442    3.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1374    5.3093    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957    2.2939   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    2.7080   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448    0.2609   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631    0.6653   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
 30 38  2  0  0  0  0
  8  2  2  0  0  0  0
 24 25  2  0  0  0  0
  2  3  1  0  0  0  0
 38 36  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
 21 22  2  0  0  0  0
  8  9  1  0  0  0  0
  2  1  1  0  0  0  0
 36 34  2  0  0  0  0
  9 10  2  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 34 32  1  0  0  0  0
 11 12  2  0  0  0  0
 26 28  2  0  0  0  0
 12 13  1  0  0  0  0
 32 31  2  0  0  0  0
 13 15  2  0  0  0  0
 15  9  1  0  0  0  0
 31 30  1  0  0  0  0
 28 21  1  0  0  0  0
 15 16  1  0  0  0  0
 34 35  1  0  0  0  0
 25 30  1  0  0  0  0
 11 17  1  0  0  0  0
 17 19  2  0  0  0  0
 38 39  1  0  0  0  0
 36 37  1  0  0  0  0
 21 19  1  0  0  0  0
 32 33  1  0  0  0  0
 39 40  1  0  0  0  0
 28 29  1  0  0  0  0
 22 24  1  0  0  0  0
 13 14  1  0  0  0  0
 40  6  1  0  0  0  0
  3  4  1  0  0  0  0
 26 27  1  0  0  0  0
 22 23  1  0  0  0  0
  6  7  2  0  0  0  0
 19 20  1  0  0  0  0
 17 18  1  0  0  0  0
 24 47  1  0  0  0  0
 27 48  1  0  0  0  0
 31 49  1  0  0  0  0
 35 50  1  0  0  0  0
 39 51  1  0  0  0  0
 39 52  1  0  0  0  0
 40 53  1  0  0  0  0
 40 54  1  0  0  0  0
  7 43  1  0  0  0  0
  5 42  1  0  0  0  0
 10 44  1  0  0  0  0
 12 45  1  0  0  0  0
  1 41  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(Cl)C2=C(C([H])=C1Cl)C1=C([H])C(Cl)=C(C(Cl)=C1O[H])\C(Cl)=C(Cl)/C1=C([H])C(Cl)=C(O[H])C(=C1[H])C1=C(O[H])C(Cl)=C([H])C(=C1[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H14Cl8O4/c29-16-8-15-12-7-19(32)28(40)22(34)11(12)2-1-9-3-13(25(37)17(30)4-9)14-5-10(6-18(31)26(14)38)21(33)23(35)20(16)24(36)27(15)39/h3-8,37-40H,1-2H2/b23-21-

> <INCHI_KEY>
PUVVUWIKKLCJMS-LNVKXUELSA-N

> <FORMULA>
C28H14Cl8O4

> <MOLECULAR_WEIGHT>
698.02

> <EXACT_MASS>
693.8400305

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
64.06596759848976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(20Z)-4,6,12,17,20,21,23,26-octachloropentacyclo[20.2.2.1^{10,14}.1^{15,19}.0^{2,7}]octacosa-1(25),2(7),3,5,10(28),11,13,15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol

> <ALOGPS_LOGP>
8.54

> <JCHEM_LOGP>
10.888787420666667

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.846525066650994

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.162787536584974

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8151556284647485

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
166.25019999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.93e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(20Z)-4,6,12,17,20,21,23,26-octachloropentacyclo[20.2.2.1^{10,14}.1^{15,19}.0^{2,7}]octacosa-1(25),2(7),3,5,10(28),11,13,15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 58  0  0  0  0  0  0  0  0999 V2000
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    0.6356   -1.6952   -3.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -1.6834   -3.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6224   -0.9111   -2.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1752   -0.6178   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -0.1966   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858   -0.1519   -2.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1506    0.3542   -3.4983 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   -0.4818   -2.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8894   -1.4905    1.7476 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7004    0.0319    2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    0.0689    3.9144 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    0.7769    1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    0.1987    2.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -1.4155    2.9072 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    0.8980    2.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    2.1978    1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    2.7774    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.0542    0.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    2.0828    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145    2.8965    1.0454 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009    2.9144    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    3.6153    2.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034    4.2743    2.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422    5.1143    3.9323 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    4.2410    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085    4.8745    1.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402    3.5558    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635    3.5147   -1.1641 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856    2.8999    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843    2.1862   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    0.7140   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -2.9516   -4.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -0.9092   -3.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    0.4134   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -1.3716    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390    0.1073   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.0717   -4.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    0.4220    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    4.3175    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    3.6442    3.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1374    5.3093    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957    2.2939   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    2.7080   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448    0.2609   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631    0.6653   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
 30 38  2  0
  8  2  2  0
 24 25  2  0
  2  3  1  0
 38 36  1  0
  3  5  2  0
  5  6  1  0
 21 22  2  0
  8  9  1  0
  2  1  1  0
 36 34  2  0
  9 10  2  0
 25 26  1  0
 10 11  1  0
 34 32  1  0
 11 12  2  0
 26 28  2  0
 12 13  1  0
 32 31  2  0
 13 15  2  0
 15  9  1  0
 31 30  1  0
 28 21  1  0
 15 16  1  0
 34 35  1  0
 25 30  1  0
 11 17  1  0
 17 19  2  0
 38 39  1  0
 36 37  1  0
 21 19  1  0
 32 33  1  0
 39 40  1  0
 28 29  1  0
 22 24  1  0
 13 14  1  0
 40  6  1  0
  3  4  1  0
 26 27  1  0
 22 23  1  0
  6  7  2  0
 19 20  1  0
 17 18  1  0
 24 47  1  0
 27 48  1  0
 31 49  1  0
 35 50  1  0
 39 51  1  0
 39 52  1  0
 40 53  1  0
 40 54  1  0
  7 43  1  0
  5 42  1  0
 10 44  1  0
 12 45  1  0
  1 41  1  0
 16 46  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0       1.497  -2.418  -4.267  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.636  -1.695  -3.476  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.742  -1.683  -3.752  0.00  0.00           C+0
HETATM    4 Cl   UNK     0      -1.369  -2.621  -5.059  0.00  0.00          Cl+0
HETATM    5  C   UNK     0      -1.622  -0.911  -2.987  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.131  -0.138  -1.937  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.243  -0.189  -1.662  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.159  -0.952  -2.414  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.591  -0.865  -2.035  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.927  -1.000  -0.668  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.175  -0.618  -0.159  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.155  -0.197  -1.066  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.886  -0.152  -2.435  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       6.151   0.354  -3.498  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       3.614  -0.482  -2.919  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.385  -0.384  -4.268  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.447  -0.610   1.298  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       5.889  -1.490   1.748  0.00  0.00          Cl+0
HETATM   19  C   UNK     0       3.700   0.032   2.227  0.00  0.00           C+0
HETATM   20 Cl   UNK     0       4.162   0.069   3.914  0.00  0.00          Cl+0
HETATM   21  C   UNK     0       2.441   0.777   1.974  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.194   0.199   2.290  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       1.058  -1.416   2.907  0.00  0.00          Cl+0
HETATM   24  C   UNK     0      -0.006   0.898   2.098  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.015   2.198   1.574  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.223   2.777   1.256  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.223   4.054   0.748  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.436   2.083   1.452  0.00  0.00           C+0
HETATM   29 Cl   UNK     0       3.914   2.897   1.045  0.00  0.00          Cl+0
HETATM   30  C   UNK     0      -1.301   2.914   1.431  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.778   3.615   2.556  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.003   4.274   2.524  0.00  0.00           C+0
HETATM   33 Cl   UNK     0      -3.542   5.114   3.932  0.00  0.00          Cl+0
HETATM   34  C   UNK     0      -3.790   4.241   1.376  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.008   4.875   1.353  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.340   3.556   0.239  0.00  0.00           C+0
HETATM   37 Cl   UNK     0      -4.364   3.515  -1.164  0.00  0.00          Cl+0
HETATM   38  C   UNK     0      -2.086   2.900   0.242  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.584   2.186  -1.003  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.030   0.714  -1.069  0.00  0.00           C+0
HETATM   41  H   UNK     0       0.946  -2.952  -4.875  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.685  -0.909  -3.220  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.627   0.413  -0.842  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.166  -1.372   0.016  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.139   0.107  -0.711  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.727  -1.072  -4.494  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.950   0.422   2.364  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.149   4.317   0.583  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.181   3.644   3.466  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.137   5.309   2.217  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.496   2.294  -1.044  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.906   2.708  -1.913  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.045   0.261  -0.070  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.063   0.665  -1.435  0.00  0.00           H+0
CONECT    1    2   41                                                       
CONECT    2    8    3    1                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6   42                                                  
CONECT    6    5   40    7                                                  
CONECT    7    8    6   43                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   44                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13    9   16                                                  
CONECT   16   15   46                                                       
CONECT   17   11   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   21   20                                                  
CONECT   20   19                                                            
CONECT   21   22   28   19                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   25   22   47                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   48                                                       
CONECT   28   26   21   29                                                  
CONECT   29   28                                                            
CONECT   30   38   31   25                                                  
CONECT   31   32   30   49                                                  
CONECT   32   34   31   33                                                  
CONECT   33   32                                                            
CONECT   34   36   32   35                                                  
CONECT   35   34   50                                                       
CONECT   36   38   34   37                                                  
CONECT   37   36                                                            
CONECT   38   30   36   39                                                  
CONECT   39   38   40   51   52                                             
CONECT   40   39    6   53   54                                             
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    7                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   16                                                            
CONECT   47   24                                                            
CONECT   48   27                                                            
CONECT   49   31                                                            
CONECT   50   35                                                            
CONECT   51   39                                                            
CONECT   52   39                                                            
CONECT   53   40                                                            
CONECT   54   40                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

RDKit          3D

54 58  0  0  0  0  0  0  0  0999 V2000
    1.4972   -2.4176   -4.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356   -1.6952   -3.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -1.6834   -3.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -2.6209   -5.0591 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224   -0.9111   -2.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -0.1375   -1.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434   -0.1887   -1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -0.9519   -2.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -0.8652   -2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -0.9997   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752   -0.6178   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -0.1966   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858   -0.1519   -2.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1506    0.3542   -3.4983 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   -0.4818   -2.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -0.3844   -4.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475   -0.6096    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894   -1.4905    1.7476 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7004    0.0319    2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    0.0689    3.9144 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    0.7769    1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    0.1987    2.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -1.4155    2.9072 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    0.8980    2.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    2.1978    1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    2.7774    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.0542    0.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    2.0828    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145    2.8965    1.0454 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009    2.9144    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    3.6153    2.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034    4.2743    2.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422    5.1143    3.9323 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    4.2410    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085    4.8745    1.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402    3.5558    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635    3.5147   -1.1641 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856    2.8999    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843    2.1862   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    0.7140   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -2.9516   -4.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -0.9092   -3.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    0.4134   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -1.3716    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390    0.1073   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.0717   -4.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    0.4220    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    4.3175    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    3.6442    3.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1374    5.3093    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957    2.2939   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    2.7080   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448    0.2609   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631    0.6653   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
 30 38  2  0
  8  2  2  0
 24 25  2  0
  2  3  1  0
 38 36  1  0
  3  5  2  0
  5  6  1  0
 21 22  2  0
  8  9  1  0
  2  1  1  0
 36 34  2  0
  9 10  2  0
 25 26  1  0
 10 11  1  0
 34 32  1  0
 11 12  2  0
 26 28  2  0
 12 13  1  0
 32 31  2  0
 13 15  2  0
 15  9  1  0
 31 30  1  0
 28 21  1  0
 15 16  1  0
 34 35  1  0
 25 30  1  0
 11 17  1  0
 17 19  2  0
 38 39  1  0
 36 37  1  0
 21 19  1  0
 32 33  1  0
 39 40  1  0
 28 29  1  0
 22 24  1  0
 13 14  1  0
 40  6  1  0
  3  4  1  0
 26 27  1  0
 22 23  1  0
  6  7  2  0
 19 20  1  0
 17 18  1  0
 24 47  1  0
 27 48  1  0
 31 49  1  0
 35 50  1  0
 39 51  1  0
 39 52  1  0
 40 53  1  0
 40 54  1  0
  7 43  1  0
  5 42  1  0
 10 44  1  0
 12 45  1  0
  1 41  1  0
 16 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₁₄Cl₈O₄

Average Mass

698.0200 Da

Monoisotopic Mass

693.84003 Da

IUPAC Name

(20Z)-4,6,12,17,20,21,23,26-octachloropentacyclo[20.2.2.1^{10,14}.1^{15,19}.0^{2,7}]octacosa-1(25),2(7),3,5,10(28),11,13,15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol

Traditional Name

(20Z)-4,6,12,17,20,21,23,26-octachloropentacyclo[20.2.2.1^{10,14}.1^{15,19}.0^{2,7}]octacosa-1(25),2(7),3,5,10(28),11,13,15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(Cl)C2=C(C([H])=C1Cl)C1=C([H])C(Cl)=C(C(Cl)=C1O[H])\C(Cl)=C(Cl)/C1=C([H])C(Cl)=C(O[H])C(=C1[H])C1=C(O[H])C(Cl)=C([H])C(=C1[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C28H14Cl8O4/c29-16-8-15-12-7-19(32)28(40)22(34)11(12)2-1-9-3-13(25(37)17(30)4-9)14-5-10(6-18(31)26(14)38)21(33)23(35)20(16)24(36)27(15)39/h3-8,37-40H,1-2H2/b23-21-

InChI Key

PUVVUWIKKLCJMS-LNVKXUELSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lepidozia incurvata	JEOL database	Scher, J. M., et al, Phytochemistry 64, 791 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as halophenols. These are aromatic compounds containing benzene substituted by a hydroxyl group and a halogen atom.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

2-halophenol
4-halophenol
Aryl halide
Aryl chloride
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.54	ALOGPS
logP	10.89	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	6.16	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	166.25 m³·mol⁻¹	ChemAxon
Polarizability	64.07 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10186439

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21576530

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Scher, J. M., et al. (2003). Scher, J. M., et al, Phytochemistry 64, 791 (2003). Phytochem..

Showing NP-Card for bazzanin R (NP0030898)

MOL for NP0030898 (bazzanin R)

3D MOL for NP0030898 (bazzanin R)

3D SDF for NP0030898 (bazzanin R)

3D-SDF for NP0030898 (bazzanin R)

PDB for NP0030898 (bazzanin R)

3D PDB for NP0030898 (bazzanin R)

SMILES for NP0030898 (bazzanin R)

INCHI for NP0030898 (bazzanin R)

Structure for NP0030898 (bazzanin R)

3D Structure for NP0030898 (bazzanin R)