NP-MRD: Showing NP-Card for Poecillastrin C (NP0076993)

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Record Information

Version

2.0

Created at

2022-04-28 22:10:14 UTC

Updated at

2022-04-28 22:10:14 UTC

NP-MRD ID

NP0076993

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Poecillastrin C

Description

Poecillastrin C is found in Poecillastra sp.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200102D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304292200102D          

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M  END
> <DATABASE_ID>
NP0076993

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1\C=C/C=C\CC\C=C/C=C\C(=O)N[C@@H]([C@H](O)C(O)=O)C(=O)O[C@H]([C@H](NC(=O)[C@@H](C)[C@H](O)CC[C@@H](C)[C@H](O)C(\C)=C\C(C)(C)[C@H](O)[C@@H](CC(C)C)NC(=O)\C=C\C(C)(C)C(=O)[C@@H](C)[C@@H](O)C(C)C)[C@@H](C)O)[C@H](C)[C@H](O)C\C=C(C)/[C@@H](O)[C@H](C)\C=C(C)/[C@@H](O)[C@H](C)[C@H](O)C[C@@H]2C[C@H](C)C[C@@H]1O2

> <INCHI_IDENTIFIER>
InChI=1S/C79H131N3O20/c1-43(2)37-57(80-64(88)35-36-78(16,17)73(94)54(14)67(89)44(3)4)74(95)79(18,19)42-50(10)69(91)47(7)32-34-59(85)53(13)75(96)82-65(55(15)83)72-52(12)58(84)33-31-46(6)68(90)48(8)40-49(9)70(92)51(11)60(86)41-56-38-45(5)39-62(101-56)61(100-20)29-27-25-23-21-22-24-26-28-30-63(87)81-66(77(99)102-72)71(93)76(97)98/h23-31,35-36,40,42-45,47-48,51-62,65-72,74,83-86,89-93,95H,21-22,32-34,37-39,41H2,1-20H3,(H,80,88)(H,81,87)(H,82,96)(H,97,98)/b25-23-,26-24-,29-27-,30-28-,36-35+,46-31-,49-40-,50-42+/t45-,47+,48+,51+,52+,53-,54-,55+,56-,57+,58+,59+,60+,61+,62-,65+,66-,67-,68+,69-,70+,71-,72-,74+/m0/s1

> <INCHI_KEY>
BNLWXUCNIHFRCE-RGQUASESSA-N

> <FORMULA>
C79H131N3O20

> <MOLECULAR_WEIGHT>
1442.918

> <EXACT_MASS>
1441.93259363

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
233

> <JCHEM_AVERAGE_POLARIZABILITY>
161.3097924392013

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-[(1S,2R,3E,5E,9E,11E,15S,18S,19R,20R,22E,24S,25R,26E,28S,29R,30R,32S,34S)-20,24,28,30-tetrahydroxy-18-[(1R,2R)-2-hydroxy-1-[(2S,3R,6R,7S,8E,11S,12R)-3,7,11-trihydroxy-12-[(2E,6S,7S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enamido]-2,6,8,10,10,14-hexamethylpentadec-8-enamido]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
7.677992376666664

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.161960995978461

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5863855873382864

> <JCHEM_PKA_STRONGEST_BASIC>
-2.998072270132835

> <JCHEM_POLAR_SURFACE_AREA>
388.7300000000001

> <JCHEM_REFRACTIVITY>
400.24119999999965

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-hydroxy[(1S,2R,3E,5E,9E,11E,15S,18S,19R,20R,22E,24S,25R,26E,28S,29R,30R,32S,34S)-20,24,28,30-tetrahydroxy-18-[(1R,2R)-2-hydroxy-1-[(2S,3R,6R,7S,8E,11S,12R)-3,7,11-trihydroxy-12-[(2E,6S,7S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enamido]-2,6,8,10,10,14-hexamethylpentadec-8-enamido]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       1.004  14.987   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.066  13.872   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.563  14.235   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.997  15.713   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.934  16.827   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.438  16.464   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.375  17.579   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.654  16.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.132  17.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.665  17.274   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.198  17.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.675  16.693   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.044  15.988   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.255  15.036   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.263  13.872   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.033  12.538   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.537  11.083   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.756   9.559   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.683   8.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.320   6.524   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.680   5.123   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.787   3.869   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.672   2.806   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.624   1.595   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.377   1.973   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      10.947   1.401   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       9.435   1.109   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.581  -0.424   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.895   1.109   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.383   1.401   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.953   1.973   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.657   2.806   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.543   3.869   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.650   5.123   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.010   6.524   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.647   8.020   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.574   9.559   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.793  11.083   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.296  12.538   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.104  13.178   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.359  12.285   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.082   0.604   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.621   0.531   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.250  -0.691   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.955  -2.060   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.712  -0.618   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      17.014   4.353   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.014   2.813   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      18.347   2.043   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      15.680   2.043   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      18.347   5.123   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      19.681   4.353   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      19.681   2.813   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      21.015   5.123   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.015   6.663   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.348   4.353   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      23.682   5.123   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.016   4.353   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      26.349   5.123   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      27.683   4.353   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      27.683   2.813   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      29.017   5.123   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      30.351   4.353   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      31.684   5.123   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      33.018   5.893   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      34.352   5.123   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      34.352   3.583   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      35.685   2.813   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      37.019   3.583   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      35.685   1.273   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0      35.685   5.893   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0      35.685   7.433   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      34.352   8.203   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      37.019   8.203   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      38.353   7.433   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      39.686   8.203   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      41.020   8.973   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      41.020  10.513   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      42.354   8.203   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      42.354   6.663   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      43.687   8.973   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      43.687  10.513   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      45.021   8.203   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      46.355   8.973   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      45.021   6.663   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      40.456   6.869   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      38.916   9.537   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      33.018   7.433   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      32.454   3.789   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      30.914   6.457   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      29.017   6.663   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      26.349   6.663   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      22.348   2.813   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      17.775   6.020   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      18.207   7.801   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      17.434  13.178   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      16.518  14.765   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0      15.318  16.150   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      12.248  18.123   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0      10.489  18.640   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0       8.665  18.814   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0       6.840  18.640   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10  102                                                  
CONECT   10    9   11  101                                                  
CONECT   11   10   12  100                                                  
CONECT   12   11   13   99                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   98                                                  
CONECT   15   14   16   97                                                  
CONECT   16   15   17   96                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   95                                                  
CONECT   20   19   21   94                                                  
CONECT   21   20   22   47                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   42                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38    2   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   25   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   21   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   47   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   93                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   92                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   91                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   89   90                                             
CONECT   65   64   66   88                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   66   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77   86   87                                             
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   76                                                            
CONECT   87   76                                                            
CONECT   88   65                                                            
CONECT   89   64                                                            
CONECT   90   64                                                            
CONECT   91   62                                                            
CONECT   92   59                                                            
CONECT   93   56                                                            
CONECT   94   20                                                            
CONECT   95   19                                                            
CONECT   96   16                                                            
CONECT   97   15                                                            
CONECT   98   14                                                            
CONECT   99   12                                                            
CONECT  100   11                                                            
CONECT  101   10                                                            
CONECT  102    9                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  206    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₉H₁₃₁N₃O₂₀

Average Mass

1442.9180 Da

Monoisotopic Mass

1441.93259 Da

IUPAC Name

(2S)-2-hydroxy-2-[(1S,2R,3E,5E,9E,11E,15S,18S,19R,20R,22E,24S,25R,26E,28S,29R,30R,32S,34S)-20,24,28,30-tetrahydroxy-18-[(1R,2R)-2-hydroxy-1-[(2S,3R,6R,7S,8E,11S,12R)-3,7,11-trihydroxy-12-[(2E,6S,7S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enamido]-2,6,8,10,10,14-hexamethylpentadec-8-enamido]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid

Traditional Name

(S)-hydroxy[(1S,2R,3E,5E,9E,11E,15S,18S,19R,20R,22E,24S,25R,26E,28S,29R,30R,32S,34S)-20,24,28,30-tetrahydroxy-18-[(1R,2R)-2-hydroxy-1-[(2S,3R,6R,7S,8E,11S,12R)-3,7,11-trihydroxy-12-[(2E,6S,7S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enamido]-2,6,8,10,10,14-hexamethylpentadec-8-enamido]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CO[C@@H]1\C=C/C=C\CC\C=C/C=C\C(=O)N[C@@H]([C@H](O)C(O)=O)C(=O)O[C@H]([C@H](NC(=O)[C@@H](C)[C@H](O)CC[C@@H](C)[C@H](O)C(\C)=C\C(C)(C)[C@H](O)[C@@H](CC(C)C)NC(=O)\C=C\C(C)(C)C(=O)[C@@H](C)[C@@H](O)C(C)C)[C@@H](C)O)[C@H](C)[C@H](O)C\C=C(C)/[C@@H](O)[C@H](C)\C=C(C)/[C@@H](O)[C@H](C)[C@H](O)C[C@@H]2C[C@H](C)C[C@@H]1O2

InChI Identifier

InChI=1S/C79H131N3O20/c1-43(2)37-57(80-64(88)35-36-78(16,17)73(94)54(14)67(89)44(3)4)74(95)79(18,19)42-50(10)69(91)47(7)32-34-59(85)53(13)75(96)82-65(55(15)83)72-52(12)58(84)33-31-46(6)68(90)48(8)40-49(9)70(92)51(11)60(86)41-56-38-45(5)39-62(101-56)61(100-20)29-27-25-23-21-22-24-26-28-30-63(87)81-66(77(99)102-72)71(93)76(97)98/h23-31,35-36,40,42-45,47-48,51-62,65-72,74,83-86,89-93,95H,21-22,32-34,37-39,41H2,1-20H3,(H,80,88)(H,81,87)(H,82,96)(H,97,98)/b25-23-,26-24-,29-27-,30-28-,36-35+,46-31-,49-40-,50-42+/t45-,47+,48+,51+,52+,53-,54-,55+,56-,57+,58+,59+,60+,61+,62-,65+,66-,67-,68+,69-,70+,71-,72-,74+/m0/s1

InChI Key

BNLWXUCNIHFRCE-RGQUASESSA-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
Poecillastra sp.	-	KNApSAcK

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	4.48	ALOGPS
logP	7.68	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	388.73 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	400.24 m³·mol⁻¹	ChemAxon
Polarizability	161.31 Å³	ChemAxon
Number of Rings	2	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

Not Available

References

General References

Not Available

Showing NP-Card for Poecillastrin C (NP0076993)

MOL for NP0076993 (Poecillastrin C)

3D MOL for NP0076993 (Poecillastrin C)

3D SDF for NP0076993 (Poecillastrin C)

3D-SDF for NP0076993 (Poecillastrin C)

PDB for NP0076993 (Poecillastrin C)

3D PDB for NP0076993 (Poecillastrin C)

SMILES for NP0076993 (Poecillastrin C)

INCHI for NP0076993 (Poecillastrin C)

Structure for NP0076993 (Poecillastrin C)

3D Structure for NP0076993 (Poecillastrin C)