NP-MRD: Showing NP-Card for Calphostin C (NP0012781)

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Record Information

Version

2.0

Created at

2021-01-05 22:03:52 UTC

Updated at

2021-07-15 17:12:42 UTC

NP-MRD ID

NP0012781

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calphostin C

Provided By

NPAtlas

Description

Calphostin C is also known as ucn 1028 C. Calphostin C is found in Cladosporium cladosporioides. Calphostin C was first documented in 2021 (PMID: 34500007). Based on a literature review very few articles have been published on calphostin C (PMID: 34358110).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122003D          

 96102  0  0  0  0            999 V2000
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    1.2588   -3.3486    1.2843 C   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


  Mrv1652307012122003D          

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 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  1  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 82  1  0  0  0  0
 37 83  1  0  0  0  0
 38 84  1  0  0  0  0
 39 85  1  0  0  0  0
 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
 44 88  1  6  0  0  0
 45 89  1  0  0  0  0
 45 90  1  0  0  0  0
 45 91  1  0  0  0  0
 51 92  1  0  0  0  0
 52 93  1  0  0  0  0
 54 94  1  0  0  0  0
 55 95  1  0  0  0  0
 56 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012781

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(OC(=O)O[C@]([H])(C([H])([H])[H])C([H])([H])C2=C3C4=C(C(=O)C([H])=C(OC([H])([H])[H])C4=C4C(OC([H])([H])[H])=C([H])C(=O)C5=C4C3=C(C(OC([H])([H])[H])=C5O[H])C([H])([H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])[H])C(O[H])=C2OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45,48-49H,16-17H2,1-6H3/t20-,21-/m1/s1

> <INCHI_KEY>
LSUTUUOITDQYNO-NHCUHLMSSA-N

> <FORMULA>
C44H38O14

> <MOLECULAR_WEIGHT>
790.774

> <EXACT_MASS>
790.226155904

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
82.90925873934532

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-{3,10-dihydroxy-12-[(2R)-2-{[(4-hydroxyphenoxy)carbonyl]oxy}propyl]-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl}propan-2-yl benzoate

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
7.721836935999998

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.821845710363893

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.216325488384638

> <JCHEM_PKA_STRONGEST_BASIC>
3.6629969962836113

> <JCHEM_POLAR_SURFACE_AREA>
193.57999999999998

> <JCHEM_REFRACTIVITY>
212.99059999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calphostin C

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96102  0  0  0  0  0  0  0  0999 V2000
    2.2684   -0.0905    3.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0585   -2.4082    1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -2.7499    2.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -3.3486    1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -4.6306    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -4.8664    1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9718    2.3502   -1.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    0.9425   -1.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333    1.4393   -2.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    0.8205   -3.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9202    1.3057   -4.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6715    2.4521   -4.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0280    2.3725    2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1638    6.4947    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.0716   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1878    3.1336   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
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  9 10  2  0
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 15 18  2  0
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 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
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 37 38  1  0
 38 39  2  0
 27 40  2  0
 40 41  1  0
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 43 44  1  0
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 44 46  1  0
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 55 56  2  0
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 56 50  1  0
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 57 13  1  0
 58 14  1  0
 58 21  2  0
 39 34  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  5 62  1  0
  9 63  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
 17 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 23 71  1  0
 26 72  1  0
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 28 76  1  0
 29 77  1  1
 30 78  1  0
 30 79  1  0
 30 80  1  0
 35 81  1  0
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 37 83  1  0
 38 84  1  0
 39 85  1  0
 43 86  1  0
 43 87  1  0
 44 88  1  6
 45 89  1  0
 45 90  1  0
 45 91  1  0
 51 92  1  0
 52 93  1  0
 54 94  1  0
 55 95  1  0
 56 96  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       2.268  -0.091   3.925  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.435  -0.146   2.478  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.607  -1.076   1.882  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.059  -2.408   1.848  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.275  -2.750   2.365  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.259  -3.349   1.284  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.760  -4.631   1.129  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.894  -4.866   1.627  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.048  -5.572   0.468  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.216  -5.304  -0.086  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.773  -6.342  -0.713  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.120  -7.606  -0.800  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.717  -4.038   0.071  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.925  -3.691  -0.505  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.693  -4.656  -1.077  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.411  -5.965  -1.261  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.328  -6.876  -1.881  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.968  -4.294  -1.555  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.421  -3.026  -1.447  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.560  -2.670  -1.865  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.641  -2.045  -0.862  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.189  -0.807  -0.663  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.434  -0.566  -1.182  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.447   0.147   0.057  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.163   1.358   0.190  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.165   1.546   1.176  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.196  -0.119   0.546  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.864   0.552   1.849  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.965   1.963   2.124  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.503   2.126   3.636  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.417   2.967   1.355  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.006   4.168   1.090  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.161   4.336   1.636  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.480   5.251   0.279  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.286   5.191  -0.382  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.208   6.254  -1.163  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.531   7.414  -1.278  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.734   7.479  -0.614  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.208   6.432   0.149  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.633  -1.383   0.303  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.448  -1.729   0.813  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.398  -0.738   1.360  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.394   0.511   0.476  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.445   1.530   0.647  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.619   2.339   1.871  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.747   0.964   0.289  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.417   1.434  -0.793  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.972   2.350  -1.531  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.675   0.943  -1.191  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.333   1.439  -2.306  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.270   0.821  -3.532  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.920   1.306  -4.646  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.672   2.452  -4.568  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.330   2.948  -5.699  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.749   3.088  -3.349  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.086   2.587  -2.228  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.042  -3.070   0.770  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.402  -2.355  -0.395  0.00  0.00           C+0
HETATM   59  H   UNK     0       1.246  -0.420   4.196  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.984  -0.776   4.402  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.382   0.952   4.294  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.902  -2.079   2.757  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.456  -6.568   0.362  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.884  -7.535  -1.278  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.736  -8.372  -1.324  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.037  -8.014   0.218  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.586  -6.522  -2.901  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.275  -6.874  -1.295  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.966  -7.899  -1.901  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.633  -5.017  -2.026  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.001   0.222  -1.207  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.187   2.652   1.401  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.152   1.368   0.705  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.994   0.940   2.063  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.241  -0.039   2.570  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.833   0.186   2.476  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.028   2.373   2.324  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.353   2.159   4.308  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.830   1.283   3.868  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.917   3.055   3.643  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.291   4.308  -0.301  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.176   6.149  -1.672  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.124   8.209  -1.882  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.338   8.393  -0.689  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.164   6.495   0.673  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.866   0.072  -0.594  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.437   0.962   0.077  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.349   2.320  -0.193  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.719   2.495   2.125  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.037   2.089   2.750  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.315   3.442   1.690  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.661  -0.094  -3.559  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.852   0.799  -5.593  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.242   2.442  -6.585  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.333   3.989  -3.260  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.188   3.134  -1.311  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   62                                                       
CONECT    6    4    7   57                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   63                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11   64   65   66                                             
CONECT   13   10   14   57                                                  
CONECT   14   13   15   58                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   67   68   69                                             
CONECT   18   15   19   70                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   58                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   71                                                       
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   72   73   74                                             
CONECT   27   24   28   40                                                  
CONECT   28   27   29   75   76                                             
CONECT   29   28   30   31   77                                             
CONECT   30   29   78   79   80                                             
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36   81                                                  
CONECT   36   35   37   82                                                  
CONECT   37   36   38   83                                                  
CONECT   38   37   39   84                                                  
CONECT   39   38   34   85                                                  
CONECT   40   27   41   58                                                  
CONECT   41   40   42   57                                                  
CONECT   42   41   43    3                                                  
CONECT   43   42   44   86   87                                             
CONECT   44   43   45   46   88                                             
CONECT   45   44   89   90   91                                             
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   56                                                  
CONECT   51   50   52   92                                                  
CONECT   52   51   53   93                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53   94                                                       
CONECT   55   53   56   95                                                  
CONECT   56   55   50   96                                                  
CONECT   57   41    6   13                                                  
CONECT   58   40   14   21                                                  
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    5                                                            
CONECT   63    9                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   23                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   43                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
CONECT   89   45                                                            
CONECT   90   45                                                            
CONECT   91   45                                                            
CONECT   92   51                                                            
CONECT   93   52                                                            
CONECT   94   54                                                            
CONECT   95   55                                                            
CONECT   96   56                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  204    0
END

RDKit          3D

96102  0  0  0  0  0  0  0  0999 V2000
    2.2684   -0.0905    3.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -0.1461    2.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -1.0758    1.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -2.4082    1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -2.7499    2.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -3.3486    1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -4.6306    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -4.8664    1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476   -5.5725    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -5.3043   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -6.3422   -0.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -7.6060   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -4.0385    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -3.6908   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929   -4.6556   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -5.9647   -1.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -6.8763   -1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -4.2941   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208   -3.0260   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598   -2.6696   -1.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409   -2.0454   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890   -0.8069   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342   -0.5655   -1.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466    0.1465    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    1.3583    0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1654    1.5457    1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -0.1193    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    0.5520    1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    1.9630    2.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5027    2.1261    3.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    2.9670    1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056    4.1684    1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612    4.3358    1.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    5.2512    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864    5.1907   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    6.2540   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307    7.4135   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    7.4794   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    6.4316    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327   -1.3831    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477   -1.7294    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -0.7380    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935    0.5108    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    1.5299    0.6466 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6185    2.3386    1.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465    0.9643    0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    1.4344   -0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718    2.3502   -1.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    0.9425   -1.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333    1.4393   -2.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    0.8205   -3.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9202    1.3057   -4.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6715    2.4521   -4.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304    2.9476   -5.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486    3.0879   -3.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859    2.5870   -2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421   -3.0703    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -2.3551   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455   -0.4196    4.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -0.7759    4.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    0.9518    4.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -2.0791    2.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -6.5682    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -7.5349   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358   -8.3716   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -8.0135    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862   -6.5222   -2.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -6.8737   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657   -7.8986   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326   -5.0169   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0009    0.2221   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871    2.6521    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1518    1.3680    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944    0.9399    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406   -0.0385    2.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328    0.1857    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280    2.3725    2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    2.1587    4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    1.2830    3.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1757    6.1486   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    8.2088   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    8.3926   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638    6.4947    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.0716   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367    0.9615    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    2.3198   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    2.4947    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    2.0891    2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151    3.4418    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614   -0.0941   -3.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    0.7988   -5.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2418    2.4419   -6.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    3.9886   -3.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1878    3.1336   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
UCN 1028 C	MeSH
UCN-1028C	MeSH
UCN 1028C	MeSH
(2R)-1-{3,10-dihydroxy-12-[(2R)-2-{[(4-hydroxyphenoxy)carbonyl]oxy}propyl]-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl}propan-2-yl benzoic acid	Generator

Chemical Formula

C₄₄H₃₈O₁₄

Average Mass

790.7740 Da

Monoisotopic Mass

790.22616 Da

IUPAC Name

(2R)-1-{3,10-dihydroxy-12-[(2R)-2-{[(4-hydroxyphenoxy)carbonyl]oxy}propyl]-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl}propan-2-yl benzoate

Traditional Name

calphostin C

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C2=C(O)C(OC)=C(C[C@@H](C)OC(=O)OC3=CC=C(O)C=C3)C3=C4C(C[C@@H](C)OC(=O)C5=CC=CC=C5)=C(OC)C(O)=C5C(=O)C=C(OC)C(C1=C23)=C45

InChI Identifier

InChI=1S/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45,48-49H,16-17H2,1-6H3/t20-,21-/m1/s1

InChI Key

LSUTUUOITDQYNO-NHCUHLMSSA-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, 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

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cladosporium cladosporioides	NPAtlas	2478514

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	5.21	ALOGPS
logP	7.72	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	7.22	ChemAxon
pKa (Strongest Basic)	3.66	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	193.58 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	212.99 m³·mol⁻¹	ChemAxon
Polarizability	82.91 Å³	ChemAxon
Number of Rings	7	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

NPAtlas ID

NPA009604

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9106020

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Calphostin C

METLIN ID

Not Available

PubChem Compound

10930781

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Alves SAS, Florentino LS, Teixeira DE, Silva-Aguiar RP, Peruchetti DB, Oliveira AC, Scharfstein J, Marzolo MP, Pinheiro AAS, Caruso-Neves C: Surface megalin expression is a target to the inhibitory effect of bradykinin on the renal albumin endocytosis. Peptides. 2021 Sep 6;146:170646. doi: 10.1016/j.peptides.2021.170646. [PubMed:34500007 ]
Singina GN, Shedova EN, Lopukhov AV, Mityashova OS, Lebedeva IY: Delaying Effects of Prolactin and Growth Hormone on Aging Processes in Bovine Oocytes Matured In Vitro. Pharmaceuticals (Basel). 2021 Jul 16;14(7). pii: ph14070684. doi: 10.3390/ph14070684. [PubMed:34358110 ]

Showing NP-Card for Calphostin C (NP0012781)

MOL for NP0012781 (Calphostin C)

3D MOL for NP0012781 (Calphostin C)

3D SDF for NP0012781 (Calphostin C)

3D-SDF for NP0012781 (Calphostin C)

PDB for NP0012781 (Calphostin C)

3D PDB for NP0012781 (Calphostin C)

SMILES for NP0012781 (Calphostin C)

INCHI for NP0012781 (Calphostin C)

Structure for NP0012781 (Calphostin C)

3D Structure for NP0012781 (Calphostin C)