NP-MRD: Showing NP-Card for Emestrin E (NP0006206)

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Record Information

Version

2.0

Created at

2020-12-09 03:14:28 UTC

Updated at

2021-07-15 16:54:07 UTC

NP-MRD ID

NP0006206

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Emestrin E

Provided By

NPAtlas

Description

Emestrin E is found in Cladorrhinum sp. Based on a literature review very few articles have been published on (1R,3S,9S,23S,34R)-23,34-dihydroxy-15,19-dimethoxy-30-methyl-6,10,17-trioxa-25,26,27,28-tetrathia-2,30-diazaheptacyclo[22.4.2.1¹,⁴.1²,²⁴.1¹²,¹⁶.1¹⁸,²².0³,⁹]Tetratriaconta-4,7,12(33),13,15,18,20,22(32)-octaene-11,29,31-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118263D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118263D          

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    6.1105    2.3890    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5746    3.6908    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1879   -4.4297   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793   -4.1383   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   -2.7315   -2.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538   -3.7013   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752   -3.5633   -3.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930   -3.0792    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9595   -0.3669   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812    1.5998   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  3  1  0  0  0  0
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 37 67  1  1  0  0  0
 41 68  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0006206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C([H])OC([H])=C([H])[C@]3([H])OC(=O)C4=C([H])C([H])=C(OC([H])([H])[H])C(OC5=C(OC([H])([H])[H])C([H])=C([H])C(=C5[H])[C@]([H])(O[H])[C@@]56SSSS[C@@]1(N(C5=O)[C@@]23[H])C(=O)N6C([H])([H])[H])=C4[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H24N2O10S4/c1-29-25(34)28-23(32)15-12-38-9-8-18-21(15)30(28)26(35)27(29,41-43-44-42-28)22(31)13-4-6-16(36-2)19(10-13)39-20-11-14(24(33)40-18)5-7-17(20)37-3/h4-12,18,21-23,31-32H,1-3H3/t18-,21-,22-,23+,27+,28+/m0/s1

> <INCHI_KEY>
BSACXXWPBIKXAX-SZEHRFTISA-N

> <FORMULA>
C28H24N2O10S4

> <MOLECULAR_WEIGHT>
676.74

> <EXACT_MASS>
676.031379677

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
64.48180426533989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,9S,23S,24R,34R)-23,34-dihydroxy-15,19-dimethoxy-30-methyl-6,10,17-trioxa-25,26,27,28-tetrathia-2,30-diazaheptacyclo[22.4.2.1^{1,4}.1^{2,24}.1^{12,16}.1^{18,22}.0^{3,9}]tetratriaconta-4,7,12,14,16(33),18,20,22(32)-octaene-11,29,31-trione

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.271151341000001

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.286185874009938

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.683341313102112

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672304115004076

> <JCHEM_POLAR_SURFACE_AREA>
144.3

> <JCHEM_REFRACTIVITY>
161.6128

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,9S,23S,24R,34R)-23,34-dihydroxy-15,19-dimethoxy-30-methyl-6,10,17-trioxa-25,26,27,28-tetrathia-2,30-diazaheptacyclo[22.4.2.1^{1,4}.1^{2,24}.1^{12,16}.1^{18,22}.0^{3,9}]tetratriaconta-4,7,12,14,16(33),18,20,22(32)-octaene-11,29,31-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 74  0  0  0  0  0  0  0  0999 V2000
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    1.2606   -1.0206    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6514   -3.2784   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0857    3.7076    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    4.9178    1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7519    4.1542   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223    3.2414    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297    0.8962   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 37 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
  8  3  1  0
 15 10  2  0
 28 20  1  0
 41 32  1  0
 39  6  1  0
 43 20  1  0
 42 25  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  1
 19 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  1
 31 63  1  0
 33 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  1
 41 68  1  6
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.275   2.256   0.830  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.226   1.634   0.172  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.892   2.109   0.291  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.741   3.231   1.109  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.456   3.701   1.234  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.342   3.122   0.590  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.534   2.044  -0.210  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.839   1.526  -0.341  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.076   0.337  -1.113  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.417  -0.901  -0.736  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.261  -1.021   0.020  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.784  -2.296   0.288  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.512  -3.383  -0.236  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.651  -3.278  -0.986  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.101  -1.983  -1.232  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.258  -1.905  -1.992  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.944  -3.011  -2.490  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.364  -2.764   1.101  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.810  -4.004   0.643  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.601  -2.024   1.300  0.00  0.00           C+0
HETATM   21  S   UNK     0      -2.241  -2.677   2.919  0.00  0.00           S+0
HETATM   22  S   UNK     0      -4.262  -3.220   2.764  0.00  0.00           S+0
HETATM   23  S   UNK     0      -5.455  -1.550   3.298  0.00  0.00           S+0
HETATM   24  S   UNK     0      -4.465   0.193   2.607  0.00  0.00           S+0
HETATM   25  C   UNK     0      -3.804  -0.093   0.995  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.876  -1.526   0.517  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.970  -2.085   0.273  0.00  0.00           O+0
HETATM   28  N   UNK     0      -2.665  -2.236   0.343  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.494  -3.156  -0.791  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.543   0.696   0.003  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.439  -0.118  -0.749  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.546   1.271  -0.834  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.724   1.680  -2.067  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.729   2.265  -2.913  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.797   3.192  -2.363  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.497   3.388  -1.110  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.001   2.738   0.141  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.167   3.087   1.207  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.086   3.708   1.128  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.082   4.918   1.601  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.253   1.314  -0.049  0.00  0.00           C+0
HETATM   42  N   UNK     0      -2.337   0.290   0.874  0.00  0.00           N+0
HETATM   43  C   UNK     0      -1.480  -0.534   1.629  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.644  -0.352   2.510  0.00  0.00           O+0
HETATM   45  H   UNK     0       7.219   1.694   0.731  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.111   2.389   1.921  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.449   3.247   0.334  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.575   3.691   1.603  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.358   4.587   1.887  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.712   1.637  -0.914  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.681  -0.134   0.398  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.188  -4.430  -0.062  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.179  -4.138  -1.370  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.947  -2.732  -2.873  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.154  -3.701  -1.625  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.375  -3.563  -3.276  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.093  -3.079   2.113  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.459  -4.785   1.081  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.511  -2.971  -1.258  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.733  -4.195  -0.548  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.223  -2.901  -1.624  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.223   1.461   0.496  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.960  -0.367  -1.575  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.681   1.600  -2.556  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.264   3.820  -3.064  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.752   4.154  -0.920  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.022   3.241   0.300  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.530   0.896  -0.875  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   48                                                  
CONECT    5    4    6   49                                                  
CONECT    6    5    7   39                                                  
CONECT    7    6    8   50                                                  
CONECT    8    7    9    3                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   51                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   52                                                  
CONECT   14   13   15   53                                                  
CONECT   15   14   16   10                                                  
CONECT   16   15   17                                                       
CONECT   17   16   54   55   56                                             
CONECT   18   12   19   20   57                                             
CONECT   19   18   58                                                       
CONECT   20   18   21   28   43                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30   42                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   20                                                  
CONECT   29   28   59   60   61                                             
CONECT   30   25   31   32   62                                             
CONECT   31   30   63                                                       
CONECT   32   30   33   41                                                  
CONECT   33   32   34   64                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   65                                                  
CONECT   36   35   37   66                                                  
CONECT   37   36   38   41   67                                             
CONECT   38   37   39                                                       
CONECT   39   38   40    6                                                  
CONECT   40   39                                                            
CONECT   41   37   42   32   68                                             
CONECT   42   41   43   25                                                  
CONECT   43   42   44   20                                                  
CONECT   44   43                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    7                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   33                                                            
CONECT   65   35                                                            
CONECT   66   36                                                            
CONECT   67   37                                                            
CONECT   68   41                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

RDKit          3D

68 74  0  0  0  0  0  0  0  0999 V2000
    6.2750    2.2562    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262    1.6342    0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923    2.1093    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    3.2312    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562    3.7008    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    3.1216    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343    2.0436   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    1.5258   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764    0.3367   -1.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -0.9009   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606   -1.0206    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835   -2.2962    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -3.3833   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -3.2784   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -1.9827   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -1.9053   -1.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9444   -3.0114   -2.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -2.7641    1.1012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8099   -4.0044    0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007   -2.0243    1.3004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2406   -2.6774    2.9192 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2621   -3.2204    2.7635 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4545   -1.5503    3.2981 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    0.1926    2.6070 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038   -0.0928    0.9952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8758   -1.5256    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697   -2.0849    0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648   -2.2357    0.3427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -3.1556   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434    0.6955    0.0029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4391   -0.1183   -0.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462    1.2708   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236    1.6802   -2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294    2.2650   -2.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    3.1923   -2.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    3.3883   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    2.7382    0.1412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1675    3.0867    1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857    3.7076    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    4.9178    1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    1.3141   -0.0492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3365    0.2901    0.8743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -0.5341    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -0.3516    2.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192    1.6939    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105    2.3890    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    3.2472    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746    3.6908    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    4.5867    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    1.6373   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.1344    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -4.4297   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793   -4.1383   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   -2.7315   -2.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538   -3.7013   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752   -3.5633   -3.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930   -3.0792    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -4.7853    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113   -2.9714   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326   -4.1952   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -2.9010   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225    1.4609    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9595   -0.3669   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812    1.5998   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    3.8197   -3.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    4.1542   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223    3.2414    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297    0.8962   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 37 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
  8  3  1  0
 15 10  2  0
 28 20  1  0
 41 32  1  0
 39  6  1  0
 43 20  1  0
 42 25  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  1
 19 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  1
 31 63  1  0
 33 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  1
 41 68  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₂₄N₂O₁₀S₄

Average Mass

676.7400 Da

Monoisotopic Mass

676.03138 Da

IUPAC Name

(1R,3S,9S,23S,24R,34R)-23,34-dihydroxy-15,19-dimethoxy-30-methyl-6,10,17-trioxa-25,26,27,28-tetrathia-2,30-diazaheptacyclo[22.4.2.1^{1,4}.1^{2,24}.1^{12,16}.1^{18,22}.0^{3,9}]tetratriaconta-4,7,12,14,16(33),18,20,22(32)-octaene-11,29,31-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C=C1OC1=CC(=CC=C1OC)C(=O)O[C@H]1C=COC=C3[C@@H](O)[C@@]45SSSSC([C@H]2O)(N(C)C4=O)C(=O)N5[C@H]13

InChI Identifier

InChI=1S/C28H24N2O10S4/c1-29-25(34)28-23(32)15-12-38-9-8-18-21(15)30(28)26(35)27(29,41-43-44-42-28)22(31)13-4-6-16(36-2)19(10-13)39-20-11-14(24(33)40-18)5-7-17(20)37-3/h4-12,18,21-23,31-32H,1-3H3/t18-,21-,22-,23+,27?,28+/m0/s1

InChI Key

BSACXXWPBIKXAX-SZEHRFTISA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Cladorrhinum sp.	NPAtlas	16466022

Chemical Taxonomy

Classification

Not classified

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	2.85	ALOGPS
logP	3.27	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	144.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	161.61 m³·mol⁻¹	ChemAxon
Polarizability	64.48 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA015309

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439793

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587363

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Emestrin E (NP0006206)

MOL for NP0006206 (Emestrin E)

3D MOL for NP0006206 (Emestrin E)

3D SDF for NP0006206 (Emestrin E)

3D-SDF for NP0006206 (Emestrin E)

PDB for NP0006206 (Emestrin E)

3D PDB for NP0006206 (Emestrin E)

SMILES for NP0006206 (Emestrin E)

INCHI for NP0006206 (Emestrin E)

Structure for NP0006206 (Emestrin E)

3D Structure for NP0006206 (Emestrin E)