NP-MRD: Showing NP-Card for (2r,4r,8s,13r,15r,19s)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol (NP0238066)

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Record Information

Version

2.0

Created at

2022-09-06 21:23:07 UTC

Updated at

2022-09-06 21:23:07 UTC

NP-MRD ID

NP0238066

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,4r,8s,13r,15r,19s)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol

Description

Nostocyclophane C belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. (2r,4r,8s,13r,15r,19s)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol is found in Nostoc linckia. Based on a literature review very few articles have been published on Nostocyclophane C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062223232D          

 43 45  0  0  1  0            999 V2000
   -0.2713   -0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1382    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771    0.6999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8356    1.4833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -0.3072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6577    0.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460   -1.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681   -2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964   -2.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6695   -2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
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 22 27  1  0  0  0  0
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 38 40  2  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 36 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062223232D          

 43 45  0  0  1  0            999 V2000
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    1.1517   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1382    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771    0.6999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8356    1.4833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -0.3072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6577    0.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460   -1.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681   -2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964   -2.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873   -2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454   -3.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9004   -1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814   -3.6083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2555   -4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0044   -3.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6786   -4.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4275   -3.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -4.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -4.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -4.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -4.6961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3205   -5.4795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -4.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -3.6890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4985   -4.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -3.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -2.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -1.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -0.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -1.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 36 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC[C@H]1CCC[C@@H](Cl)C[C@@H](OC)C2=CC(O)=C([C@@H](CCCC)CCC[C@@H](Cl)C[C@@H](O)C3=CC(O)=C1C(O)=C3)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C35H52Cl2O6/c1-4-6-10-22-13-9-15-27(37)21-33(43-3)25-18-31(41)35(32(42)19-25)23(11-7-5-2)12-8-14-26(36)20-28(38)24-16-29(39)34(22)30(40)17-24/h16-19,22-23,26-28,33,38-42H,4-15,20-21H2,1-3H3/t22-,23-,26+,27+,28+,33+/m0/s1

> <INCHI_KEY>
DGYVKJRGCRBJLQ-YVGGKYLCSA-N

> <FORMULA>
C35H52Cl2O6

> <MOLECULAR_WEIGHT>
639.7

> <EXACT_MASS>
638.3140948

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
71.57950053891093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,8S,13R,15R,19S)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol

> <JCHEM_LOGP>
9.517263945666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.875305278215132

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.310372282932734

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0776285865552406

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
176.44919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,8S,13R,15R,19S)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

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      -0.506  -0.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.892   0.406   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.150  -0.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.548   0.164   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.806  -0.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.858   0.488   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.236   1.295   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.819   1.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.411   1.306   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      10.893   2.769   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0      11.849   0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.990  -0.573   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.294   0.245   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.526  -2.123   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.108  -2.782   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.887  -4.312   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.447  -4.856   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.081  -5.327   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.536  -4.692   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.765  -5.621   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.747  -3.142   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.285  -6.735   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.544  -7.623   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.942  -6.977   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.200  -7.865   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.598  -7.219   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.234  -7.948   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.856  -8.754   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.272  -9.024   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.681  -8.766   0.000  0.00  0.00           C+0
HETATM   31 Cl   UNK     0       6.198 -10.228   0.000  0.00  0.00          Cl+0
HETATM   32  C   UNK     0       5.243  -8.023   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.102  -6.886   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.797  -7.704   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.436  -6.983   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.566  -5.337   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.344  -4.317   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.555  -2.767   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.327  -1.839   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.011  -2.132   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.204  -3.147   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.645  -2.603   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.983  -4.678   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14                                                       
CONECT   22   18   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    5   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   36                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂Cl₂O₆

Average Mass

639.7000 Da

Monoisotopic Mass

638.31409 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC[C@H]1CCC[C@@H](Cl)C[C@@H](OC)C2=CC(O)=C([C@@H](CCCC)CCC[C@@H](Cl)C[C@@H](O)C3=CC(O)=C1C(O)=C3)C(O)=C2

InChI Identifier

InChI=1S/C35H52Cl2O6/c1-4-6-10-22-13-9-15-27(37)21-33(43-3)25-18-31(41)35(32(42)19-25)23(11-7-5-2)12-8-14-26(36)20-28(38)24-16-29(39)34(22)30(40)17-24/h16-19,22-23,26-28,33,38-42H,4-15,20-21H2,1-3H3/t22-,23-,26+,27+,28+,33+/m0/s1

InChI Key

DGYVKJRGCRBJLQ-YVGGKYLCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nostoc linckia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Secondary alcohol
Polyol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Alcohol
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

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

10196226

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14841694

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,4r,8s,13r,15r,19s)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol (NP0238066)

MOL for NP0238066 ((2r,4r,8s,13r,15r,19s)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)

3D MOL for NP0238066 ((2r,4r,8s,13r,15r,19s)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)

3D SDF for NP0238066 ((2r,4r,8s,13r,15r,19s)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)

3D-SDF for NP0238066 ((2r,4r,8s,13r,15r,19s)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)

PDB for NP0238066 ((2r,4r,8s,13r,15r,19s)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)

3D PDB for NP0238066 ((2r,4r,8s,13r,15r,19s)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)

SMILES for NP0238066 ((2r,4r,8s,13r,15r,19s)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)

INCHI for NP0238066 ((2r,4r,8s,13r,15r,19s)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)

Structure for NP0238066 ((2r,4r,8s,13r,15r,19s)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)

3D Structure for NP0238066 ((2r,4r,8s,13r,15r,19s)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)