NP-MRD: Showing NP-Card for Pandangolide 3 (NP0025595)

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Record Information

Version

2.0

Created at

2021-06-19 17:40:34 UTC

Updated at

2021-06-29 23:50:39 UTC

NP-MRD ID

NP0025595

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pandangolide 3

Provided By

JEOL Database JEOL Logo

Description

Pandangolide 3 is found in Callyspongia aerizusa and Cladosporium herbarum. Pandangolide 3 was first documented in 2001 (Jadulco, R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119403D          

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   -5.7359   -1.8201    2.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119403D          

 50 50  0  0  0  0            999 V2000
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  5  3  1  0  0  0  0
 18 19  1  0  0  0  0
  5  6  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  3  2  1  0  0  0  0
  9 23  1  0  0  0  0
  3  4  2  0  0  0  0
 23 21  1  0  0  0  0
  2  1  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 14 35  1  0  0  0  0
  9 32  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025595

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])S[C@]1([H])C(=O)[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O7S/c1-10-6-4-3-5-7-11(17)15(20)13(8-14(19)23-10)24-9-12(18)16(21)22-2/h10-13,17-18H,3-9H2,1-2H3/t10-,11+,12+,13-/m0/s1

> <INCHI_KEY>
VZIWNOAEUWFTFJ-LOWDOPEQSA-N

> <FORMULA>
C16H26O7S

> <MOLECULAR_WEIGHT>
362.44

> <EXACT_MASS>
362.139924351

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.616193719967924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-2-hydroxy-3-{[(4S,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-1-oxacyclododecan-4-yl]sulfanyl}propanoate

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.229533771666667

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.619070887816765

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.310600855147435

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5093796792278944

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
88.2782

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-2-hydroxy-3-{[(4S,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-1-oxacyclododecan-4-yl]sulfanyl}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 50  0  0  0  0  0  0  0  0999 V2000
   -5.4034   -3.1035    3.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7359   -1.8201    2.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   -0.7845    3.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602   -0.8985    4.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4850    0.5569    2.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045    0.5021    1.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    1.2680    2.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    0.3816    0.6585 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    1.3035    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    2.7885    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586    3.5556   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158    4.7405   -0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    2.7738   -0.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510    3.3833   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    4.1222    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    2.2830   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    0.8450   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    0.5995    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -0.8110    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -1.0669    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -0.3236    1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -0.2917    3.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    1.0960    1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901    2.0308    2.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9871   -3.8546    2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632   -3.1592    4.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405   -3.3161    3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9013    1.1551    3.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1857   -0.1215    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    1.3543    2.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309    2.2695    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.8577   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341    2.8820   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497    3.3098    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    4.1056   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    4.5795   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    4.9158    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    3.4585    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055    2.5272   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    2.2947   -2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    0.1710   -1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    0.5770   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    1.3270    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    0.7351    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -1.0254    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -1.5365    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -0.9226   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   -2.1395    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -0.9063    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    0.5230    3.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 11 12  2  0
 17 16  1  0
 23 24  2  0
 16 14  1  0
 21 22  1  0
 14 13  1  0
  9  8  1  0
 13 11  1  0
 14 15  1  0
 20 19  1  0
  8  7  1  0
 18 17  1  0
  7  5  1  0
  5  3  1  0
 18 19  1  0
  5  6  1  0
 11 10  1  0
 10  9  1  0
  3  2  1  0
  9 23  1  0
  3  4  2  0
 23 21  1  0
  2  1  1  0
 18 43  1  0
 18 44  1  0
 20 47  1  0
 20 48  1  0
 19 45  1  0
 19 46  1  0
 17 41  1  0
 17 42  1  0
 16 39  1  0
 16 40  1  0
 14 35  1  0
  9 32  1  0
 21 49  1  0
 22 50  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
  7 30  1  0
  7 31  1  0
  5 28  1  0
  6 29  1  0
 10 33  1  0
 10 34  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.403  -3.103   3.231  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.736  -1.820   2.700  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.083  -0.785   3.300  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.260  -0.899   4.200  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.485   0.557   2.672  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.505   0.502   1.677  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.245   1.268   2.116  0.00  0.00           C+0
HETATM    8  S   UNK     0      -3.544   0.382   0.659  0.00  0.00           S+0
HETATM    9  C   UNK     0      -1.959   1.304   0.415  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.239   2.789   0.139  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.059   3.556  -0.415  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.116   4.740  -0.716  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.037   2.774  -0.547  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.251   3.383  -1.022  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.949   4.122   0.118  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.144   2.283  -1.630  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.864   0.845  -1.169  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.119   0.600   0.319  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.720  -0.811   0.755  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.206  -1.067   0.855  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.544  -0.324   1.970  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.271  -0.292   3.143  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.053   1.096   1.634  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.790   2.031   2.403  0.00  0.00           O+0
HETATM   25  H   UNK     0      -5.987  -3.855   2.691  0.00  0.00           H+0
HETATM   26  H   UNK     0      -5.663  -3.159   4.292  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.340  -3.316   3.079  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.901   1.155   3.490  0.00  0.00           H+0
HETATM   29  H   UNK     0      -6.186  -0.122   0.997  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.480   1.354   2.893  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.531   2.269   1.781  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.477   0.858  -0.459  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.034   2.882  -0.610  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.550   3.310   1.051  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.020   4.106  -1.816  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.883   4.580  -0.224  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.308   4.916   0.516  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.174   3.458   0.957  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.205   2.527  -1.498  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.976   2.295  -2.716  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.507   0.171  -1.750  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.836   0.577  -1.436  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.599   1.327   0.944  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.190   0.735   0.511  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.189  -1.025   1.723  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.148  -1.537   0.051  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.274  -0.923  -0.116  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.104  -2.139   1.073  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.431  -0.906   2.240  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.030   0.523   3.628  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    7    3    6   28                                             
CONECT    6    5   29                                                       
CONECT    7    8    5   30   31                                             
CONECT    8    9    7                                                       
CONECT    9    8   10   23   32                                             
CONECT   10   11    9   33   34                                             
CONECT   11   12   13   10                                                  
CONECT   12   11                                                            
CONECT   13   14   11                                                       
CONECT   14   16   13   15   35                                             
CONECT   15   14   36   37   38                                             
CONECT   16   17   14   39   40                                             
CONECT   17   16   18   41   42                                             
CONECT   18   17   19   43   44                                             
CONECT   19   20   18   45   46                                             
CONECT   20   21   19   47   48                                             
CONECT   21   20   22   23   49                                             
CONECT   22   21   50                                                       
CONECT   23   24    9   21                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    7                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  100    0
END

RDKit          3D

50 50  0  0  0  0  0  0  0  0999 V2000
   -5.4034   -3.1035    3.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7359   -1.8201    2.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   -0.7845    3.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602   -0.8985    4.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4850    0.5569    2.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045    0.5021    1.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    1.2680    2.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    0.3816    0.6585 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    1.3035    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    2.7885    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586    3.5556   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158    4.7405   -0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    2.7738   -0.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510    3.3833   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    4.1222    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    2.2830   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    0.8450   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    0.5995    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -0.8110    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -1.0669    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -0.3236    1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -0.2917    3.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    1.0960    1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901    2.0308    2.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9871   -3.8546    2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632   -3.1592    4.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405   -3.3161    3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9013    1.1551    3.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1857   -0.1215    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    1.3543    2.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309    2.2695    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.8577   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341    2.8820   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497    3.3098    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    4.1056   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    4.5795   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    4.9158    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    3.4585    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055    2.5272   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    2.2947   -2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    0.1710   -1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    0.5770   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    1.3270    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    0.7351    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -1.0254    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -1.5365    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -0.9226   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   -2.1395    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -0.9063    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    0.5230    3.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 11 12  2  0
 17 16  1  0
 23 24  2  0
 16 14  1  0
 21 22  1  0
 14 13  1  0
  9  8  1  0
 13 11  1  0
 14 15  1  0
 20 19  1  0
  8  7  1  0
 18 17  1  0
  7  5  1  0
  5  3  1  0
 18 19  1  0
  5  6  1  0
 11 10  1  0
 10  9  1  0
  3  2  1  0
  9 23  1  0
  3  4  2  0
 23 21  1  0
  2  1  1  0
 18 43  1  0
 18 44  1  0
 20 47  1  0
 20 48  1  0
 19 45  1  0
 19 46  1  0
 17 41  1  0
 17 42  1  0
 16 39  1  0
 16 40  1  0
 14 35  1  0
  9 32  1  0
 21 49  1  0
 22 50  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
  7 30  1  0
  7 31  1  0
  5 28  1  0
  6 29  1  0
 10 33  1  0
 10 34  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₆O₇S

Average Mass

362.4400 Da

Monoisotopic Mass

362.13992 Da

IUPAC Name

methyl (2S)-2-hydroxy-3-{[(4S,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-1-oxacyclododecan-4-yl]sulfanyl}propanoate

Traditional Name

methyl (2S)-2-hydroxy-3-{[(4S,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-1-oxacyclododecan-4-yl]sulfanyl}propanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])S[C@]1([H])C(=O)[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C16H26O7S/c1-10-6-4-3-5-7-11(17)15(20)13(8-14(19)23-10)24-9-12(18)16(21)22-2/h10-13,17-18H,3-9H2,1-2H3/t10-,11+,12+,13-/m0/s1

InChI Key

VZIWNOAEUWFTFJ-LOWDOPEQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Callyspongia aerizusa	-	KNApSAcK
Cladosporium herbarum	JEOL database	Jadulco, R., et al, J. Nat. Prod. 64, 527 (2001)

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	0.84	ALOGPS
logP	1.23	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.31	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.28 m³·mol⁻¹	ChemAxon
Polarizability	36.62 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Jadulco, R., et al. (2001). Jadulco, R., et al, J. Nat. Prod. 64, 527 (2001). J. Nat. Prod..

Showing NP-Card for Pandangolide 3 (NP0025595)

MOL for NP0025595 (Pandangolide 3)

3D MOL for NP0025595 (Pandangolide 3)

3D SDF for NP0025595 (Pandangolide 3)

3D-SDF for NP0025595 (Pandangolide 3)

PDB for NP0025595 (Pandangolide 3)

3D PDB for NP0025595 (Pandangolide 3)

SMILES for NP0025595 (Pandangolide 3)

INCHI for NP0025595 (Pandangolide 3)

Structure for NP0025595 (Pandangolide 3)

3D Structure for NP0025595 (Pandangolide 3)