NP-MRD: Showing NP-Card for (1s,3z,5e,7s,9e,13r,15r,16s,17e,19e,22r,25s,28s)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2s,4e,6s,7s,9r,10s,11s)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione (NP0164265)

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Record Information

Version

2.0

Created at

2022-09-02 23:06:42 UTC

Updated at

2022-09-02 23:06:43 UTC

NP-MRD ID

NP0164265

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3z,5e,7s,9e,13r,15r,16s,17e,19e,22r,25s,28s)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2s,4e,6s,7s,9r,10s,11s)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032201062D          

 59 60  0  0  1  0            999 V2000
   -7.8339   -0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1194   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4050   -0.8711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4050   -0.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905   -1.2836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6905   -2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9760   -0.8711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9760   -0.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471   -0.8711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5471   -0.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326   -1.2836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8326   -2.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892   -0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0253    0.3664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2981    1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    1.9397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2548    1.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640    2.7621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1724    2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9331    4.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4400    5.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    5.4886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3307    6.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727    5.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    6.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    4.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571    4.4482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1716    4.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860    4.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860    3.6232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6005    3.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    3.2107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9292    2.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4084    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3420    1.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5379   -1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4571    3.6232    0.0000 O   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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
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 20 58  1  0  0  0  0
 41 59  1  0  0  0  0
 36 59  1  6  0  0  0
M  END

     RDKit          3D

137138  0  0  0  0  0  0  0  0999 V2000
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 55137  1  0
M  END


  Mrv1652309032201062D          

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M  END
> <DATABASE_ID>
NP0164265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](O)[C@H](C)[C@H](O)C[C@H](O)[C@@H](O)\C=C(/C)C[C@H](C)[C@H]1C[C@@H](O)[C@@H](C)\C=C/C=C\C[C@@H](C)C(=O)C[C@@H]2CC[C@H](C)[C@](O)(C\C=C(\C)/C=C(C)\[C@@H](O)C\C=C(C)/C(=O)O1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O11/c1-11-39(49)37(10)43(53)27-45(55)44(54)25-30(3)24-35(8)46-28-42(52)32(5)16-14-12-13-15-31(4)41(51)26-38-19-18-36(9)48(57,59-38)22-21-29(2)23-34(7)40(50)20-17-33(6)47(56)58-46/h12-14,16-17,21,23,25,31-32,35-40,42-46,49-50,52-55,57H,11,15,18-20,22,24,26-28H2,1-10H3/b13-12-,16-14-,29-21-,30-25+,33-17-,34-23-/t31-,32+,35+,36+,37+,38+,39+,40+,42-,43-,44+,45+,46-,48+/m1/s1

> <INCHI_KEY>
KRDDIOSQXDNLBO-NSIUJHFNSA-N

> <FORMULA>
C48H78O11

> <MOLECULAR_WEIGHT>
831.141

> <EXACT_MASS>
830.554413332

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
93.05509048496079

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3Z,5E,7S,9E,13R,15R,16S,17E,19E,22R,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2S,4E,6S,7S,9R,10S,11S)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
6.340982503333331

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.5611447223279

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.78246966969174

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3442629443558567

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999995

> <JCHEM_REFRACTIVITY>
238.5884000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3Z,5E,7S,9E,13R,15R,16S,17E,19E,22R,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2S,4E,6S,7S,9R,10S,11S)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.623  -1.626   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.290  -2.396   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.956  -1.626   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -11.956  -0.086   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -10.622  -2.396   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.622  -3.936   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.289  -1.626   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.289  -0.086   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.955  -2.396   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.621  -1.626   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.621  -0.086   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.288  -2.396   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.288  -3.936   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.954  -1.626   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.620  -2.396   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.620  -3.936   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.286  -1.626   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.286  -0.086   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.620   0.684   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.047   0.684   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.556   2.101   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.803   3.621   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.342   3.559   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.680   5.156   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.188   5.464   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.192   6.617   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.631   7.918   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.742   8.985   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.076   9.755   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.555  10.183   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.093  10.245   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.217  11.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.602   9.937   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.090  11.398   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.994   9.277   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.187   8.303   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.520   9.073   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.854   8.303   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.854   6.763   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.188   5.993   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.520   5.993   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.935   5.384   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.962   4.135   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.838   2.600   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.351   1.140   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.742   0.479   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.528  -0.162   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.417  -1.229   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.342  -2.460   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.083  -1.999   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.687  -3.416   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.604  -2.427   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.065  -2.489   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.557  -2.181   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.069  -3.642   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.165  -1.521   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       1.342  -2.823   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.972  -0.547   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      10.187   6.763   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   58                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   59                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   59                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   20                                                       
CONECT   59   41   36                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₈O₁₁

Average Mass

831.1410 Da

Monoisotopic Mass

830.55441 Da

IUPAC Name

(1S,3Z,5E,7S,9E,13R,15R,16S,17E,19E,22R,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2S,4E,6S,7S,9R,10S,11S)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](O)[C@H](C)[C@H](O)C[C@H](O)[C@@H](O)\C=C(/C)C[C@H](C)[C@H]1C[C@@H](O)[C@@H](C)\C=C/C=C\C[C@@H](C)C(=O)C[C@@H]2CC[C@H](C)[C@](O)(C\C=C(\C)/C=C(C)\[C@@H](O)C\C=C(C)/C(=O)O1)O2

InChI Identifier

InChI=1S/C48H78O11/c1-11-39(49)37(10)43(53)27-45(55)44(54)25-30(3)24-35(8)46-28-42(52)32(5)16-14-12-13-15-31(4)41(51)26-38-19-18-36(9)48(57,59-38)22-21-29(2)23-34(7)40(50)20-17-33(6)47(56)58-46/h12-14,16-17,21,23,25,31-32,35-40,42-46,49-50,52-55,57H,11,15,18-20,22,24,26-28H2,1-10H3/b13-12-,16-14-,29-21-,30-25+,33-17-,34-23-/t31-,32+,35+,36+,37+,38+,39+,40+,42-,43-,44+,45+,46-,48+/m1/s1

InChI Key

KRDDIOSQXDNLBO-NSIUJHFNSA-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
Streptomyces halstedii	LOTUS Database	35616633

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	4.39	ALOGPS
logP	6.34	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	238.59 m³·mol⁻¹	ChemAxon
Polarizability	93.06 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

LOTUS database [Link]

Showing NP-Card for (1s,3z,5e,7s,9e,13r,15r,16s,17e,19e,22r,25s,28s)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2s,4e,6s,7s,9r,10s,11s)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione (NP0164265)

MOL for NP0164265 ((1s,3z,5e,7s,9e,13r,15r,16s,17e,19e,22r,25s,28s)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2s,4e,6s,7s,9r,10s,11s)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione)

3D MOL for NP0164265 ((1s,3z,5e,7s,9e,13r,15r,16s,17e,19e,22r,25s,28s)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2s,4e,6s,7s,9r,10s,11s)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione)

3D SDF for NP0164265 ((1s,3z,5e,7s,9e,13r,15r,16s,17e,19e,22r,25s,28s)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2s,4e,6s,7s,9r,10s,11s)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione)

3D-SDF for NP0164265 ((1s,3z,5e,7s,9e,13r,15r,16s,17e,19e,22r,25s,28s)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2s,4e,6s,7s,9r,10s,11s)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione)

PDB for NP0164265 ((1s,3z,5e,7s,9e,13r,15r,16s,17e,19e,22r,25s,28s)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2s,4e,6s,7s,9r,10s,11s)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione)

3D PDB for NP0164265 ((1s,3z,5e,7s,9e,13r,15r,16s,17e,19e,22r,25s,28s)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2s,4e,6s,7s,9r,10s,11s)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione)

SMILES for NP0164265 ((1s,3z,5e,7s,9e,13r,15r,16s,17e,19e,22r,25s,28s)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2s,4e,6s,7s,9r,10s,11s)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione)

INCHI for NP0164265 ((1s,3z,5e,7s,9e,13r,15r,16s,17e,19e,22r,25s,28s)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2s,4e,6s,7s,9r,10s,11s)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione)

Structure for NP0164265 ((1s,3z,5e,7s,9e,13r,15r,16s,17e,19e,22r,25s,28s)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2s,4e,6s,7s,9r,10s,11s)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione)

3D Structure for NP0164265 ((1s,3z,5e,7s,9e,13r,15r,16s,17e,19e,22r,25s,28s)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(2s,4e,6s,7s,9r,10s,11s)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione)