NP-MRD: Showing NP-Card for (s)-{[(6r)-6-[(1r,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(4-methoxyphenyl)acetic acid (NP0252613)

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Record Information

Version

1.0

Created at

2022-09-07 16:10:50 UTC

Updated at

2022-09-07 16:10:51 UTC

NP-MRD ID

NP0252613

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(s)-{[(6r)-6-[(1r,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(4-methoxyphenyl)acetic acid

Description

Polymastiamide B belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton. (s)-{[(6r)-6-[(1r,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(4-methoxyphenyl)acetic acid is found in Polymastia boletiformis. It was first documented in 2002 (PMID: 26389337). Based on a literature review a significant number of articles have been published on Polymastiamide B (PMID: 36100310) (PMID: 36100309) (PMID: 36100308) (PMID: 36100300).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072218102D          

 47 51  0  0  1  0            999 V2000
    0.2256   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2134   -3.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2261   -4.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  4  0  0  0
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  6 10  1  0  0  0  0
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M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
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 46 24  1  0
 46 27  1  0
 43 28  1  0
 41 31  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 12 54  1  0
 11 53  1  0
 17 59  1  0
 16 58  1  0
  6 51  1  1
  4 50  1  0
  1 48  1  0
  1 49  1  0
 18 60  1  1
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  1
 23 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  6
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  6
 32 82  1  0
 32 83  1  0
 33 84  1  6
 39 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 42 90  1  0
 42 91  1  0
 42 92  1  0
 43 93  1  6
 44 94  1  0
 44 95  1  0
 45 96  1  0
 45 97  1  0
 47 98  1  0
 47 99  1  0
 47100  1  0
 38 85  1  0
  9 52  1  0
M  END


  Mrv1652309072218102D          

 47 51  0  0  1  0            999 V2000
    0.2256   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -4.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -3.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -3.2279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5370   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543   -3.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -4.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -1.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -0.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -1.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3261   -0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8218   -1.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2699   -0.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  4  0  0  0
  3  5  2  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 28  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 27 46  1  0  0  0  0
 24 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0252613

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)[C@H](N=C(O)C(=C)C(C)CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H53NO8S/c1-22(24(3)34(39)38-33(35(40)41)25-9-12-27(45-6)13-10-25)7-8-23(2)30-15-16-31-29-14-11-26-21-28(46-47(42,43)44)17-19-36(26,4)32(29)18-20-37(30,31)5/h9-10,12-13,22-23,26,28,30,32-33H,3,7-8,11,14-21H2,1-2,4-6H3,(H,38,39)(H,40,41)(H,42,43,44)/t22?,23-,26+,28+,30-,32+,33+,36+,37-/m1/s1

> <INCHI_KEY>
QKCJZPYXEAGBFG-DKTDROOLSA-N

> <FORMULA>
C37H53NO8S

> <MOLECULAR_WEIGHT>
671.89

> <EXACT_MASS>
671.349188845

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
75.24629804690088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(6R)-6-[(1R,2S,5S,7S,14R,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}-2-(4-methoxyphenyl)acetic acid

> <JCHEM_LOGP>
6.344702813932217

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.782982859009621

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3648117001603337

> <JCHEM_PKA_STRONGEST_BASIC>
1.0038744911351378

> <JCHEM_POLAR_SURFACE_AREA>
142.72

> <JCHEM_REFRACTIVITY>
180.53130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(S)-{[(6R)-6-[(1R,2S,5S,7S,14R,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(4-methoxyphenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       0.421  -9.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.630  -8.878   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -2.265  -6.236   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.791  -6.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.736  -7.241   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.261  -7.031   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.155  -8.668   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.371  -4.599   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.896  -4.388   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.477  -2.962   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.532  -1.746   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.112  -0.320   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.167   0.896   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.006  -1.957   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.426  -3.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0      16.886  -1.622   0.000  0.00  0.00           S+0
HETATM   36  O   UNK     0      17.409  -0.174   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      18.334  -2.146   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      15.437  -1.099   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   10                                                       
CONECT   18    2   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   46                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   46                                                  
CONECT   28   27   29   43                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   33   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   31   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   28   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   27   24   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₃NO₈S

Average Mass

671.8900 Da

Monoisotopic Mass

671.34919 Da

IUPAC Name

(2S)-2-{[(6R)-6-[(1R,2S,5S,7S,14R,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}-2-(4-methoxyphenyl)acetic acid

Traditional Name

(S)-{[(6R)-6-[(1R,2S,5S,7S,14R,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(4-methoxyphenyl)acetic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)[C@H](N=C(O)C(=C)C(C)CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C37H53NO8S/c1-22(24(3)34(39)38-33(35(40)41)25-9-12-27(45-6)13-10-25)7-8-23(2)30-15-16-31-29-14-11-26-21-28(46-47(42,43)44)17-19-36(26,4)32(29)18-20-37(30,31)5/h9-10,12-13,22-23,26,28,30,32-33H,3,7-8,11,14-21H2,1-2,4-6H3,(H,38,39)(H,40,41)(H,42,43,44)/t22?,23-,26+,28+,30-,32+,33+,36+,37-/m1/s1

InChI Key

QKCJZPYXEAGBFG-DKTDROOLSA-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
Polymastia boletiformis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Glycinated bile acids and derivatives

Alternative Parents

Substituents

Glycinated bile acid
Ergostane-skeleton
Sulfated steroid skeleton
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.34	ChemAxon
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	142.72 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	180.53 m³·mol⁻¹	ChemAxon
Polarizability	75.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15225910

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Adult Non-Hodgkin Lymphoma Treatment (PDQ(R)): Patient Version. 2002. [PubMed:26389337 ]
Qu X, An G, Sui W, Wang T, Zhang X, Yang J, Zhang Y, Zhang L, Zhu D, Huang J, Zhu S, Yao X, Li J, Zheng C, Zhu K, Wei Y, Lv X, Lan L, Yao Y, Zhou D, Lu P, Qiu L, Li J: Phase 1 study of C-CAR088, a novel humanized anti-BCMA CAR T-cell therapy in relapsed/refractory multiple myeloma. J Immunother Cancer. 2022 Sep;10(9). pii: jitc-2022-005145. doi: 10.1136/jitc-2022-005145. [PubMed:36100310 ]
Vavolizza RD, Petroni GR, Mauldin IS, Chianese-Bullock KA, Olson WC, Smith KT, Dengel LT, Haden K, Grosh WW, Kaur V, Varhegyi N, Gaughan EM, Slingluff CL Jr: Phase I/II clinical trial of a helper peptide vaccine plus PD-1 blockade in PD-1 antibody-naive and PD-1 antibody-experienced patients with melanoma (MEL64). J Immunother Cancer. 2022 Sep;10(9). pii: jitc-2022-005424. doi: 10.1136/jitc-2022-005424. [PubMed:36100309 ]
Guelen L, Fischmann TO, Wong J, Mauze S, Guadagnoli M, Babala N, Wagenaars J, Juan V, Rosen D, Prosise W, Habraken M, Lodewijks I, Gu D, Stammen-Vogelzangs J, Yu Y, Baker J, Lutje Hulsik D, Driessen-Engels L, Malashock D, Kreijtz J, Bertens A, de Vries E, Bovens A, Bramer A, Zhang Y, Wnek R, Troth S, Chartash E, Dobrenkov K, Sadekova S, van Elsas A, Cheung JK, Fayadat-Dilman L, Borst J, Beebe AM, Van Eenennaam H: Preclinical characterization and clinical translation of pharmacodynamic markers for MK-5890: a human CD27 activating antibody for cancer immunotherapy. J Immunother Cancer. 2022 Sep;10(9). pii: jitc-2022-005049. doi: 10.1136/jitc-2022-005049. [PubMed:36100308 ]
Tammes P, Payne RA, Salisbury C: Association between continuity of primary care and both prescribing and adherence of common cardiovascular medications: a cohort study among patients in England. BMJ Open. 2022 Sep 13;12(9):e063282. doi: 10.1136/bmjopen-2022-063282. [PubMed:36100300 ]
LOTUS database [Link]

Showing NP-Card for (s)-{[(6r)-6-[(1r,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(4-methoxyphenyl)acetic acid (NP0252613)

MOL for NP0252613 ((s)-{[(6r)-6-[(1r,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(4-methoxyphenyl)acetic acid)

3D MOL for NP0252613 ((s)-{[(6r)-6-[(1r,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(4-methoxyphenyl)acetic acid)

3D SDF for NP0252613 ((s)-{[(6r)-6-[(1r,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(4-methoxyphenyl)acetic acid)

3D-SDF for NP0252613 ((s)-{[(6r)-6-[(1r,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(4-methoxyphenyl)acetic acid)

PDB for NP0252613 ((s)-{[(6r)-6-[(1r,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(4-methoxyphenyl)acetic acid)

3D PDB for NP0252613 ((s)-{[(6r)-6-[(1r,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(4-methoxyphenyl)acetic acid)

SMILES for NP0252613 ((s)-{[(6r)-6-[(1r,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(4-methoxyphenyl)acetic acid)

INCHI for NP0252613 ((s)-{[(6r)-6-[(1r,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(4-methoxyphenyl)acetic acid)

Structure for NP0252613 ((s)-{[(6r)-6-[(1r,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(4-methoxyphenyl)acetic acid)

3D Structure for NP0252613 ((s)-{[(6r)-6-[(1r,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(4-methoxyphenyl)acetic acid)