NP-MRD: Showing NP-Card for Saarvienin A (NP0350979)

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Record Information

Version

2.0

Created at

2025-04-29 16:45:22 UTC

Updated at

2025-05-01 00:03:38 UTC

NP-MRD ID

NP0350979

Natural Product DOI

https://doi.org/10.57994/3966

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Saarvienin A

Description

Saarvienin A was first documented in 2025 (PMID: 40249031). Based on a literature review very few articles have been published on Saarvienin A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02092319122D          

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M  END


  Mrv2104 02092319122D          

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M  END
> <DATABASE_ID>
NP0350979

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C[C@](C)(NC)[C@@H](O[C@H]2C[C@@H](O)[C@@H](O[C@H]3C[C@](C)(NC)[C@@H](OC)[C@H](C)O3)[C@H](C)O2)[C@H](C)O1)O[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@@]1([H])O[C@H]1[C@H](C)O[C@H](C[C@]1(C)N)OC1=CC=C(C[C@@H](O)C(=O)N[C@H]2CNC(=O)NC[C@H](NC(=O)[C@@H](NC2=O)[C@H](C)C2=CNC3=C2C=C(Cl)C=C3)C(=O)N[C@H](CC2=CC=CC=C2)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C73H105ClN10O22/c1-34(45-31-78-46-23-20-42(74)26-44(45)46)56-67(92)83-48(64(89)81-47(68(93)94)24-40-16-14-13-15-17-40)32-79-70(95)80-33-49(65(90)84-56)82-66(91)51(86)25-41-18-21-43(22-19-41)102-53-28-71(7,75)61(37(4)98-53)106-69-60(58(88)57(87)35(2)101-69)104-55-30-73(9,77-11)63(39(6)100-55)105-52-27-50(85)59(36(3)97-52)103-54-29-72(8,76-10)62(96-12)38(5)99-54/h13-23,26,31,34-39,47-63,69,76-78,85-88H,24-25,27-30,32-33,75H2,1-12H3,(H,81,89)(H,82,91)(H,83,92)(H,84,90)(H,93,94)(H2,79,80,95)/t34-,35+,36+,37+,38+,39+,47-,48+,49+,50-,51-,52+,53+,54+,55+,56+,57+,58-,59+,60-,61+,62+,63+,69+,71+,72+,73+/m1/s1

> <INCHI_KEY>
TWBPRJZORSPDOX-CWTXCFRKSA-N

> <FORMULA>
C73H105ClN10O22

> <MOLECULAR_WEIGHT>
1510.14

> <EXACT_MASS>
1508.7093428

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
211

> <JCHEM_AVERAGE_POLARIZABILITY>
160.06395535511757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(5S,8S,11S)-11-[(2R)-3-(4-{[(2S,4S,5R,6S)-4-amino-5-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-{[(2S,4S,5R,6S)-5-{[(2S,4R,5R,6S)-4-hydroxy-5-{[(2S,4S,5R,6S)-5-methoxy-4,6-dimethyl-4-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethyl-4-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}phenyl)-2-hydroxypropanamido]-8-[(1R)-1-(5-chloro-1H-indol-3-yl)ethyl]-2,7,10-trioxo-1,3,6,9-tetraazacyclododecan-5-yl]formamido}-3-phenylpropanoic acid

> <JCHEM_LOGP>
-0.19689119980629283

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.634617285783067

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2237906066540005

> <JCHEM_PKA_STRONGEST_BASIC>
9.98170524323955

> <JCHEM_POLAR_SURFACE_AREA>
443.1500000000001

> <JCHEM_REFRACTIVITY>
374.9547999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(5S,8S,11S)-11-[(2R)-3-(4-{[(2S,4S,5R,6S)-4-amino-5-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-{[(2S,4S,5R,6S)-5-{[(2S,4R,5R,6S)-4-hydroxy-5-{[(2S,4S,5R,6S)-5-methoxy-4,6-dimethyl-4-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethyl-4-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}phenyl)-2-hydroxypropanamido]-8-[(1R)-1-(5-chloro-1H-indol-3-yl)ethyl]-2,7,10-trioxo-1,3,6,9-tetraazacyclododecan-5-yl]formamido}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-FEB-23         0                                  
HETATM    1  C   UNK     0       0.150  -8.245   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.881  -7.101   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.405  -5.636   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.310  -4.390   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.405  -3.144   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.060  -3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060  -5.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.393  -5.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.727  -5.160   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       5.061  -5.930   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       3.727  -3.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.393  -2.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.387  -7.421   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.357  -8.565   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.832 -10.030   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -3.339 -10.350   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.815 -11.815   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -5.321 -12.135   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -5.797 -13.599   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.766 -14.744   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.242 -16.208   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.260 -14.424   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.303 -13.920   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.779 -15.384   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.749 -16.529   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.225 -17.993   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.731 -18.313   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.761 -17.169   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.286 -15.704   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.784 -12.959   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.369  -9.206   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -5.876  -9.526   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -6.906  -8.381   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -6.430  -6.917   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -4.924  -6.596   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.412  -8.701   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.050  -9.192   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      -1.911  -5.956   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -2.942  -4.812   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.448  -5.132   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      -5.478  -3.987   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -6.985  -4.308   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.015  -3.163   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.539  -1.698   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.522  -3.483   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.552  -2.339   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.058  -2.659   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.089  -1.515   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.076  -0.874   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -11.107   0.270   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -12.613  -0.050   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -13.643   1.094   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -15.150   0.774   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -15.626  -0.690   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -17.132  -1.011   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -16.555  -2.438   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0     -18.438  -1.827   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0     -18.162   0.134   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -19.669  -0.186   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -20.699   0.958   0.000  0.00  0.00           C+0
HETATM   61  H   UNK     0     -19.193   1.278   0.000  0.00  0.00           H+0
HETATM   62  C   UNK     0     -22.206   0.638   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -22.682  -0.827   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -24.188  -1.147   0.000  0.00  0.00           C+0
HETATM   65  H   UNK     0     -23.712   0.318   0.000  0.00  0.00           H+0
HETATM   66  C   UNK     0     -24.664  -2.611   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -26.170  -2.932   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -25.593  -4.359   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0     -27.476  -3.748   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0     -27.422  -5.287   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -27.201  -1.787   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0     -28.707  -2.107   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0     -29.737  -0.963   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -31.244  -1.283   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -32.274  -0.139   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0     -33.781  -0.459   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0     -31.798   1.326   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0     -32.829   2.470   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0     -34.335   2.150   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -34.811   0.686   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -36.317   0.365   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -35.740  -1.062   0.000  0.00  0.00           C+0
HETATM   83  N   UNK     0     -37.623  -0.451   0.000  0.00  0.00           N+0
HETATM   84  C   UNK     0     -37.570  -1.990   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -37.348   1.510   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0     -38.854   1.190   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0     -39.330  -0.275   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -36.872   2.974   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -37.902   4.119   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0     -35.366   3.295   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0     -30.292   1.646   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0     -29.816   3.111   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0     -29.261   0.502   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0     -26.725  -0.323   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0     -27.755   0.822   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0     -25.218  -0.002   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0     -23.236   1.782   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0     -24.742   1.462   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0     -22.760   3.247   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0     -23.791   4.392   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0     -21.254   3.567   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0     -20.778   5.032   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0     -20.223   2.423   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0     -17.687   1.599   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0     -18.717   2.743   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0     -16.180   1.919   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      -7.461  -5.772   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      -2.466  -3.347   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    3    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6                                                       
CONECT   13    2   14   38                                                  
CONECT   14   13   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   17                                                            
CONECT   31   16   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   40                                                       
CONECT   36   33                                                            
CONECT   37   14                                                            
CONECT   38   13   39                                                       
CONECT   39   38   40  108                                                  
CONECT   40   39   35   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43  107                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47   51                                                       
CONECT   49   46   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   48   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54  106                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55   59  104                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62  103                                             
CONECT   61   60                                                            
CONECT   62   60   63   97                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66   96                                             
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68   69   71                                             
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69                                                            
CONECT   71   67   72   94                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74   93                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78   91                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80   90                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82   83   85                                             
CONECT   82   81                                                            
CONECT   83   81   84                                                       
CONECT   84   83                                                            
CONECT   85   81   86   88                                                  
CONECT   86   85   87                                                       
CONECT   87   86                                                            
CONECT   88   85   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88   79                                                       
CONECT   91   77   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91   73                                                       
CONECT   94   71   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94   64                                                       
CONECT   97   62   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97  100  101                                                  
CONECT  100   99                                                            
CONECT  101   99  102  103                                                  
CONECT  102  101                                                            
CONECT  103  101   60                                                       
CONECT  104   58  105  106                                                  
CONECT  105  104                                                            
CONECT  106  104   53                                                       
CONECT  107   42                                                            
CONECT  108   39                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  234    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₃H₁₀₅ClN₁₀O₂₂

Average Mass

1510.1400 Da

Monoisotopic Mass

1508.70934 Da

IUPAC Name

(2R)-2-{[(5S,8S,11S)-11-[(2R)-3-(4-{[(2S,4S,5R,6S)-4-amino-5-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-{[(2S,4S,5R,6S)-5-{[(2S,4R,5R,6S)-4-hydroxy-5-{[(2S,4S,5R,6S)-5-methoxy-4,6-dimethyl-4-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethyl-4-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}phenyl)-2-hydroxypropanamido]-8-[(1R)-1-(5-chloro-1H-indol-3-yl)ethyl]-2,7,10-trioxo-1,3,6,9-tetraazacyclododecan-5-yl]formamido}-3-phenylpropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C[C@](C)(NC)[C@@H](O[C@H]2C[C@@H](O)[C@@H](O[C@H]3C[C@](C)(NC)[C@@H](OC)[C@H](C)O3)[C@H](C)O2)[C@H](C)O1)O[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@@]1([H])O[C@H]1[C@H](C)O[C@H](C[C@]1(C)N)OC1=CC=C(C[C@@H](O)C(=O)N[C@H]2CNC(=O)NC[C@H](NC(=O)[C@@H](NC2=O)[C@H](C)C2=CNC3=C2C=C(Cl)C=C3)C(=O)N[C@H](CC2=CC=CC=C2)C(O)=O)C=C1

InChI Identifier

InChI=1S/C73H105ClN10O22/c1-34(45-31-78-46-23-20-42(74)26-44(45)46)56-67(92)83-48(64(89)81-47(68(93)94)24-40-16-14-13-15-17-40)32-79-70(95)80-33-49(65(90)84-56)82-66(91)51(86)25-41-18-21-43(22-19-41)102-53-28-71(7,75)61(37(4)98-53)106-69-60(58(88)57(87)35(2)101-69)104-55-30-73(9,77-11)63(39(6)100-55)105-52-27-50(85)59(36(3)97-52)103-54-29-72(8,76-10)62(96-12)38(5)99-54/h13-23,26,31,34-39,47-63,69,76-78,85-88H,24-25,27-30,32-33,75H2,1-12H3,(H,81,89)(H,82,91)(H,83,92)(H,84,90)(H,93,94)(H2,79,80,95)/t34-,35+,36+,37+,38+,39+,47-,48+,49+,50-,51-,52+,53+,54+,55+,56+,57+,58-,59+,60-,61+,62+,63+,69+,71+,72+,73+/m1/s1

InChI Key

TWBPRJZORSPDOX-CWTXCFRKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 501 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2025-04-29	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 501 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2025-04-29	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 501 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2025-04-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2025-04-29	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 501 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2025-04-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2025-04-29	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 501 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2025-04-29	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 501 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2025-04-29	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 501 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2025-04-29	View Spectrum
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 501 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2025-04-29	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 501 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2025-04-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 501 MHz, CD3OD, experimental)	amninder.kaur@helmholtz-hips.de	Not Available	Not Available	2025-04-29	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Amycolatopsis sp. YIM10		Not Available

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	-0.2	ChemAxon
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	9.98	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	443.15 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	374.95 m³·mol⁻¹	ChemAxon
Polarizability	160.06 Å³	ChemAxon
Number of Rings	10	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Saarvienin A (NP0350979)

MOL for NP0350979 (Saarvienin A)

3D MOL for NP0350979 (Saarvienin A)

3D SDF for NP0350979 (Saarvienin A)

3D-SDF for NP0350979 (Saarvienin A)

PDB for NP0350979 (Saarvienin A)

3D PDB for NP0350979 (Saarvienin A)

SMILES for NP0350979 (Saarvienin A)

INCHI for NP0350979 (Saarvienin A)

Structure for NP0350979 (Saarvienin A)

3D Structure for NP0350979 (Saarvienin A)