NP-MRD: Showing NP-Card for {6,18,19-trihydroxy-10,14-bis[4-hydroxy-3-(sulfooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulfonic acid (NP0249305)

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Record Information

Version

2.0

Created at

2022-09-07 11:49:47 UTC

Updated at

2022-09-07 11:49:47 UTC

NP-MRD ID

NP0249305

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6,18,19-trihydroxy-10,14-bis[4-hydroxy-3-(sulfooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulfonic acid

Description

{6,18,19-Trihydroxy-10,14-bis[4-hydroxy-3-(sulfooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]Henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulfonic acid belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. {6,18,19-trihydroxy-10,14-bis[4-hydroxy-3-(sulfooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulfonic acid is found in Iotrochota baculifera. {6,18,19-Trihydroxy-10,14-bis[4-hydroxy-3-(sulfooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]Henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261501222D          

 64 71  0  0  0  0            999 V2000
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   -0.3831   -3.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408   -3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162   -3.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -3.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -2.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   -2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -2.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2718   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424   -0.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3417   -0.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261   -1.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5141   -5.2963    0.0000 C   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  2  0  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 31 32  1  0  0  0  0
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 37 38  2  0  0  0  0
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 51 62  1  0  0  0  0
  5 63  1  0  0  0  0
 63 64  2  0  0  0  0
  2 64  1  0  0  0  0
M  END

     RDKit          3D

 91 98  0  0  0  0  0  0  0  0999 V2000
   -4.3788   -0.0017   -0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224    0.5070   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -0.3539   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -1.7559   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273   -2.5718    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -3.8972    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240   -4.3385   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -5.6610   -1.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -3.5368   -1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -4.0701   -3.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -3.8929   -4.2756 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.6882   -2.6001   -5.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0201   -3.8385   -3.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7945   -4.0232   -1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004261501222D          

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M  END
> <DATABASE_ID>
NP0249305

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(CCN2C3=C(C(=O)C4=CC(O)=C(O)C=C4C3=C3C2=C(C(=O)C2=CC(O)=C(OS(O)(=O)=O)C=C32)C2=CC=C(O)C(OS(O)(=O)=O)=C2)C2=CC=C(O)C(OS(O)(=O)=O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H27NO20S3/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)30(11-18)59-62(50,51)52)39(48)23-14-28(46)27(45)13-21(23)35(37)36-22-16-32(61-64(56,57)58)29(47)15-24(22)40(49)34(38(36)41)19-4-8-26(44)31(12-19)60-63(53,54)55/h1-8,11-16,42-47H,9-10H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)

> <INCHI_KEY>
QMAUKHCZUABJNA-UHFFFAOYSA-N

> <FORMULA>
C40H27NO20S3

> <MOLECULAR_WEIGHT>
937.82

> <EXACT_MASS>
937.028855795

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
86.30819261812564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6,18,19-trihydroxy-10,14-bis[4-hydroxy-3-(sulfooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
6.117280858666667

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.331537105121897

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8191027516451603

> <JCHEM_PKA_STRONGEST_BASIC>
-4.44722863789124

> <JCHEM_POLAR_SURFACE_AREA>
349.56

> <JCHEM_REFRACTIVITY>
222.84179999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6,18,19-trihydroxy-10,14-bis[4-hydroxy-3-(sulfooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  O   UNK     0      -1.279 -11.337   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.578  -9.965   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.416  -8.673   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.715  -7.302   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.823  -7.223   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.524  -5.851   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.061  -5.772   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.762  -4.401   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.283  -4.162   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.479  -5.132   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.917  -4.582   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.113  -5.552   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.160  -3.061   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.598  -2.510   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.841  -0.990   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.279  -0.439   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.645  -0.019   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.887   1.502   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.207  -0.570   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.964  -2.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.526  -2.641   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.154  -1.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.064  -3.028   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.577  -2.628   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.180  -1.140   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.307  -0.740   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.270  -0.052   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.873   1.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.963   2.524   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.566   4.012   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.451   2.124   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.541   3.211   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0       7.028   2.811   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0       6.628   1.324   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.428   4.298   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.515   2.411   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.848   0.636   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.757  -0.452   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.487  -3.716   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.884  -5.204   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.206  -6.291   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.693  -5.891   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.783  -6.979   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.090  -4.403   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.577  -4.003   0.000  0.00  0.00           O+0
HETATM   46  S   UNK     0      -3.974  -2.515   0.000  0.00  0.00           S+0
HETATM   47  O   UNK     0      -4.371  -1.027   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.462  -2.912   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.486  -2.118   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.000  -3.315   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.237  -6.653   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.432  -7.623   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.190  -9.144   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.752  -9.694   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.509 -11.215   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.556  -8.724   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.118  -9.274   0.000  0.00  0.00           O+0
HETATM   58  S   UNK     0       2.875 -10.795   0.000  0.00  0.00           S+0
HETATM   59  O   UNK     0       2.633 -12.316   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       1.354 -10.553   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.396 -11.038   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       4.798  -7.203   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.660  -8.515   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.960  -9.886   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   64                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   63                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11   51                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   13   21                                                  
CONECT   21   20    9   22                                                  
CONECT   22   21   23   38                                                  
CONECT   23   22    8   24                                                  
CONECT   24   23   25   39                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   31   38                                                       
CONECT   38   37   22   27                                                  
CONECT   39   24   40   50                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46                                                            
CONECT   50   44   39                                                       
CONECT   51   10   52   62                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   62                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60   61                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   58                                                            
CONECT   62   56   51                                                       
CONECT   63    5   64                                                       
CONECT   64   63    2                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END

View in JSmol

Synonyms

Value	Source
{6,18,19-trihydroxy-10,14-bis[4-hydroxy-3-(sulfooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0,.0,.0,]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulfonate	Generator
{6,18,19-trihydroxy-10,14-bis[4-hydroxy-3-(sulphooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0,.0,.0,]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulphonate	Generator
{6,18,19-trihydroxy-10,14-bis[4-hydroxy-3-(sulphooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0,.0,.0,]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₄₀H₂₇NO₂₀S₃

Average Mass

937.8200 Da

Monoisotopic Mass

937.02886 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(CCN2C3=C(C(=O)C4=CC(O)=C(O)C=C4C3=C3C2=C(C(=O)C2=CC(O)=C(OS(O)(=O)=O)C=C32)C2=CC=C(O)C(OS(O)(=O)=O)=C2)C2=CC=C(O)C(OS(O)(=O)=O)=C2)C=C1

InChI Identifier

InChI=1S/C40H27NO20S3/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)30(11-18)59-62(50,51)52)39(48)23-14-28(46)27(45)13-21(23)35(37)36-22-16-32(61-64(56,57)58)29(47)15-24(22)40(49)34(38(36)41)19-4-8-26(44)31(12-19)60-63(53,54)55/h1-8,11-16,42-47H,9-10H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)

InChI Key

QMAUKHCZUABJNA-UHFFFAOYSA-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
Iotrochota baculifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenylnaphthalene
Carbazole
2-naphthol
Phenylsulfate
Arylsulfate
Indole or derivatives
Phenoxy compound
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Substituted pyrrole
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Pyrrole
Vinylogous amide
Ketone
Azacycle
Organoheterocyclic compound
Polyol
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.77	ALOGPS
logP	6.12	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	349.56 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	222.84 m³·mol⁻¹	ChemAxon
Polarizability	86.31 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136199849

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6,18,19-trihydroxy-10,14-bis[4-hydroxy-3-(sulfooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulfonic acid (NP0249305)

MOL for NP0249305 ({6,18,19-trihydroxy-10,14-bis[4-hydroxy-3-(sulfooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulfonic acid)

3D MOL for NP0249305 ({6,18,19-trihydroxy-10,14-bis[4-hydroxy-3-(sulfooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulfonic acid)

3D SDF for NP0249305 ({6,18,19-trihydroxy-10,14-bis[4-hydroxy-3-(sulfooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulfonic acid)

3D-SDF for NP0249305 ({6,18,19-trihydroxy-10,14-bis[4-hydroxy-3-(sulfooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulfonic acid)

PDB for NP0249305 ({6,18,19-trihydroxy-10,14-bis[4-hydroxy-3-(sulfooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulfonic acid)

3D PDB for NP0249305 ({6,18,19-trihydroxy-10,14-bis[4-hydroxy-3-(sulfooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulfonic acid)

SMILES for NP0249305 ({6,18,19-trihydroxy-10,14-bis[4-hydroxy-3-(sulfooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulfonic acid)

INCHI for NP0249305 ({6,18,19-trihydroxy-10,14-bis[4-hydroxy-3-(sulfooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulfonic acid)

Structure for NP0249305 ({6,18,19-trihydroxy-10,14-bis[4-hydroxy-3-(sulfooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulfonic acid)

3D Structure for NP0249305 ({6,18,19-trihydroxy-10,14-bis[4-hydroxy-3-(sulfooxy)phenyl]-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1,3,5,7,10,13,16,18,20-nonaen-5-yl}oxidanesulfonic acid)