NP-MRD: Showing NP-Card for (+)-stephacidin A (NP0331612)

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Record Information

Version

2.0

Created at

2023-05-05 12:00:28 UTC

Updated at

2025-02-11 15:45:54 UTC

NP-MRD ID

NP0331612

Natural Product DOI

https://doi.org/10.57994/0596

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-stephacidin A

Description

(+)-stephacidin A was first documented in 2023 (PMID: 37097072). Based on a literature review very few articles have been published on (1S,17R,19S)-26-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]Hexacosa-3(15),4(13),5,7(12),10,25-hexaen-24-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116573D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242116573D          

 61 67  0  0  0  0            999 V2000
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  2  1  1  6  0  0  0
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  9 10  2  0  0  0  0
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 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
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  7 32  1  0  0  0  0
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 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331612

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C3C([H])=C([H])C(OC3=C([H])C([H])=C2C2=C1C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]34N(C(=O)[C@]1(N([H])C3=O)C2([H])[H])C([H])([H])C([H])([H])C4([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)/t18-,25+,26+/m1/s1

> <INCHI_KEY>
YCWBTRJVYADFLQ-LROUJFHJSA-N

> <FORMULA>
C26H29N3O3

> <MOLECULAR_WEIGHT>
431.536

> <EXACT_MASS>
431.220891806

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.12827379632438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,17R,19S)-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-3(15),4,6,10,12-pentaene-24,26-dione

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
2.8902196629999994

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.402976110408233

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.768018043601023

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1973723023584255

> <JCHEM_POLAR_SURFACE_AREA>
74.43

> <JCHEM_REFRACTIVITY>
121.86399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,17R,19S)-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-3(15),4,6,10,12-pentaene-24,26-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 32  2  1  0
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 28 60  1  0
 29 61  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       7.411  -1.216   0.092  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.439  -0.052   0.240  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.323   1.174   0.506  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.727   0.196  -1.018  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.418   0.182  -1.062  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.631  -0.079   0.130  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.249  -0.321   1.349  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.498  -0.568   2.480  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.120  -0.569   2.367  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.477  -0.329   1.153  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.173  -0.267   0.744  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.174   0.012  -0.603  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.436   0.118  -1.008  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.253  -0.085   0.040  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.084   0.151  -1.381  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.337  -1.124  -2.107  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.937   1.253  -2.434  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.186   0.580  -0.462  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.497   0.771  -1.137  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.609  -0.001  -0.467  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.929   0.160  -1.089  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.845   0.466   0.067  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.003   0.867   1.226  0.00  0.00           C+0
HETATM   24  N   UNK     0      -4.670   0.440   0.917  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.414   0.335   1.593  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.232   0.728   2.756  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.320  -0.300   0.764  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.063  -0.454   1.538  0.00  0.00           C+0
HETATM   29  N   UNK     0      -2.885  -1.564   0.312  0.00  0.00           N+0
HETATM   30  C   UNK     0      -4.137  -1.430  -0.393  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.755  -2.381  -0.883  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.635  -0.296   1.350  0.00  0.00           O+0
HETATM   33  H   UNK     0       6.866  -2.191   0.033  0.00  0.00           H+0
HETATM   34  H   UNK     0       7.993  -1.067  -0.833  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.095  -1.179   0.954  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.798   1.065   1.499  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.718   2.099   0.476  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.114   1.157  -0.293  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.286   0.394  -1.926  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.894   0.369  -2.011  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.026  -0.748   3.392  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.531  -0.761   3.244  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.750   0.327  -1.990  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.573  -1.180  -2.939  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.160  -2.040  -1.507  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.315  -1.151  -2.631  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.052   1.895  -2.201  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.875   1.844  -2.524  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.744   0.822  -3.441  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.876   1.592  -0.061  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.837   1.848  -1.143  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.466   0.477  -2.200  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.930   1.047  -1.756  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.274  -0.695  -1.700  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.522   1.327  -0.180  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.477  -0.428   0.241  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.065   1.964   1.469  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.419   0.354   2.137  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.042   0.351   2.329  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.079  -1.410   2.101  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.427  -2.483   0.482  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3    4   32                                             
CONECT    3    2   36   37   38                                             
CONECT    4    2    5   39                                                  
CONECT    5    4    6   40                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8   32                                                  
CONECT    8    7    9   41                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   28                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14   43                                                  
CONECT   14   13    6   10                                                  
CONECT   15   12   16   17   18                                             
CONECT   16   15   44   45   46                                             
CONECT   17   15   47   48   49                                             
CONECT   18   15   19   27   50                                             
CONECT   19   18   20   51   52                                             
CONECT   20   19   21   24   30                                             
CONECT   21   20   22   53   54                                             
CONECT   22   21   23   55   56                                             
CONECT   23   22   24   57   58                                             
CONECT   24   23   25   20                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   18                                             
CONECT   28   27   11   59   60                                             
CONECT   29   27   30   61                                                  
CONECT   30   29   31   20                                                  
CONECT   31   30                                                            
CONECT   32    7    2                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   13                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  134    0
END

RDKit          3D

61 67  0  0  0  0  0  0  0  0999 V2000
    7.4112   -1.2161    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389   -0.0520    0.2396 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3227    1.1741    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268    0.1959   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    0.1820   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306   -0.0788    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492   -0.3205    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979   -0.5681    2.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -0.5691    2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -0.3291    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -0.2673    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    0.0117   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    0.1180   -1.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -0.0846    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844    0.1505   -1.3805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3375   -1.1236   -2.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    1.2532   -2.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    0.5801   -0.4615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4969    0.7709   -1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6089   -0.0005   -0.4674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9289    0.1597   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8445    0.4663    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0029    0.8672    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701    0.4403    0.9168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144    0.3353    1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316    0.7277    2.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199   -0.2998    0.7642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0628   -0.4538    1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -1.5639    0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367   -1.4304   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548   -2.3806   -0.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.2961    1.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8661   -2.1912    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9934   -1.0668   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945   -1.1785    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7977    1.0646    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185    2.0989    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1140    1.1573   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    0.3940   -1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942    0.3693   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -0.7477    3.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312   -0.7613    3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496    0.3271   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -1.1802   -2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -2.0396   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   -1.1508   -2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.8949   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    1.8444   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    0.8220   -3.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757    1.5919   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367    1.8482   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659    0.4768   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297    1.0470   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2743   -0.6947   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5224    1.3275   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4766   -0.4284    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0647    1.9645    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4190    0.3537    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    0.3512    2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -1.4097    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270   -2.4830    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 27 25  1  1
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
  7 32  1  0
 32  2  1  0
 14  6  2  0
 27 18  1  0
 14 10  1  0
 24 20  1  0
 28 11  1  0
 20 30  1  1
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  8 41  1  0
  9 42  1  0
 13 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  1
 19 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₉N₃O₃

Average Mass

431.5360 Da

Monoisotopic Mass

431.22089 Da

IUPAC Name

(1S,17R,19S)-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-3(15),4,6,10,12-pentaene-24,26-dione

Traditional Name

(1S,17R,19S)-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-3(15),4,6,10,12-pentaene-24,26-dione

CAS Registry Number

Not Available

SMILES

[H]N1C2=C3C([H])=C([H])C(OC3=C([H])C([H])=C2C2=C1C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]34N(C(=O)[C@]1(N([H])C3=O)C2([H])[H])C([H])([H])C([H])([H])C4([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)/t18-,25+,26+/m1/s1

InChI Key

YCWBTRJVYADFLQ-LROUJFHJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400, C3D6O, simulated)	zhangcuixian@gzucm.edu.cn	guangzhou university of Chinese medicine	zhangcuixian	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Aspergillus versicolor CGF 9-1-2		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	3.64	ALOGPS
logP	2.89	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.77	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.43 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	121.86 m³·mol⁻¹	ChemAxon
Polarizability	49.13 Å³	ChemAxon
Number of Rings	7	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21447234

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23643064

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

DOI: 10.1002/cbdv.202300301

Showing NP-Card for (+)-stephacidin A (NP0331612)

MOL for NP0331612 ((+)-stephacidin A)

3D MOL for NP0331612 ((+)-stephacidin A)

3D SDF for NP0331612 ((+)-stephacidin A)

3D-SDF for NP0331612 ((+)-stephacidin A)

PDB for NP0331612 ((+)-stephacidin A)

3D PDB for NP0331612 ((+)-stephacidin A)

SMILES for NP0331612 ((+)-stephacidin A)

INCHI for NP0331612 ((+)-stephacidin A)

Structure for NP0331612 ((+)-stephacidin A)

3D Structure for NP0331612 ((+)-stephacidin A)