NP-MRD: Showing NP-Card for Rugulosin (NP0021756)

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Record Information

Version

2.0

Created at

2021-01-06 07:01:40 UTC

Updated at

2021-07-15 17:37:12 UTC

NP-MRD ID

NP0021756

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rugulosin

Provided By

NPAtlas

Description

Rugulosin is found in Sepedonium ampullosporum and Talaromyces rugulosus. Based on a literature review very few articles have been published on RUGULOSIN.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105183D          

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  Mrv1652306242105183D          

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 11  9  1  6  0  0  0
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 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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  8  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0021756

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[H])=C3C(=O)[C@]4([H])[C@]([H])(O[H])[C@@]5([H])[C@]6([H])[C@@]([H])(O[H])[C@@]([H])(C(=O)C7=C(O[H])C8=C(O[H])C([H])=C(C([H])=C8C(=O)[C@@]467)C([H])([H])[H])[C@@]35C(=O)C2=C([H])C(=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3/t15-,16-,19+,20+,23-,24-,29+,30+/m1/s1

> <INCHI_KEY>
QFDPVUTXKUGISP-GBUXSVCISA-N

> <FORMULA>
C30H22O10

> <MOLECULAR_WEIGHT>
542.496

> <EXACT_MASS>
542.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
53.43992508463189

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,13S,14R,15S,16S,17R,28R)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.0^{2,11}.0^{2,15}.0^{4,9}.0^{13,17}.0^{17,26}.0^{19,24}]octacosa-4,6,8,10,19,21,23,25-octaene-3,12,18,27-tetrone

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
0.4131105739999994

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.511096659040661

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.845582476693878

> <JCHEM_PKA_STRONGEST_BASIC>
-3.06278121187541

> <JCHEM_POLAR_SURFACE_AREA>
189.65999999999997

> <JCHEM_REFRACTIVITY>
139.727

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,13S,14R,15S,16S,17R,28R)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.0^{2,11}.0^{2,15}.0^{4,9}.0^{13,17}.0^{17,26}.0^{19,24}]octacosa-4,6,8,10,19,21,23,25-octaene-3,12,18,27-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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      -7.513  -1.335  -1.430  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.258  -0.790  -0.819  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.249  -0.268   0.445  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.072   0.248   1.033  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.138   0.751   2.291  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.889   0.236   0.334  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.908  -0.290  -0.941  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.066  -0.799  -1.519  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -0.224  -1.722  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.753  -0.362  -2.965  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.336  -0.007  -1.123  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.458   0.578   0.255  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.611   0.667   0.885  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.552   1.220   2.170  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.200   1.110   0.832  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.044   1.076   2.053  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.743   1.636  -0.178  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.104   2.122  -1.342  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.215   2.760  -0.790  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.473   0.811  -2.003  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.869   0.125  -2.055  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.436  -1.336  -2.114  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.482  -2.188  -1.832  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.635  -1.367  -1.024  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.097  -1.379   0.270  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.333  -1.897   1.319  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.422  -0.702   0.198  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.356  -1.088   1.007  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.130  -2.117   1.953  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.689  -0.505   0.980  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.661  -0.926   1.873  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.335  -1.914   2.787  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.900  -0.344   1.811  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.185   0.642   0.881  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.533   1.271   0.819  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.220   1.055  -0.001  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.953   0.464   0.058  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.925   0.888  -0.873  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.264   1.667  -1.822  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.534   0.431  -0.724  0.00  0.00           C+0
HETATM   41  H   UNK     0      -8.193  -1.565  -0.597  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.219  -2.319  -1.881  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.960  -0.651  -2.153  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.155  -0.235   1.036  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.504   1.143   2.874  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.079  -1.213  -2.518  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.158   0.712   2.953  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.412   2.414   0.211  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.447   2.770  -2.026  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.865   3.051  -1.477  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.867   0.952  -3.027  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.480   0.416  -2.918  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.001  -1.488  -3.119  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.430  -2.977  -2.431  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.331  -2.193  -1.148  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.704  -1.860   2.853  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.997  -2.262   3.461  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.648  -0.666   2.497  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.446   2.333   0.573  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.155   0.714   0.096  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.968   1.182   1.834  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.386   1.822  -0.750  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   45                                                       
CONECT    6    4    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2   46                                                  
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   20   24                                             
CONECT   12   11   13   15                                                  
CONECT   13   12   14    6                                                  
CONECT   14   13   47                                                       
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   40   48                                             
CONECT   18   17   19   20   49                                             
CONECT   19   18   50                                                       
CONECT   20   18   21   11   51                                             
CONECT   21   20   22   40   52                                             
CONECT   22   21   23   24   53                                             
CONECT   23   22   54                                                       
CONECT   24   22   25   11   55                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   40                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   56                                                       
CONECT   30   28   31   37                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   57                                                       
CONECT   33   31   34   58                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   59   60   61                                             
CONECT   36   34   37   62                                                  
CONECT   37   36   38   30                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   21   17   27                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    5                                                            
CONECT   46    8                                                            
CONECT   47   14                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   29                                                            
CONECT   57   32                                                            
CONECT   58   33                                                            
CONECT   59   35                                                            
CONECT   60   35                                                            
CONECT   61   35                                                            
CONECT   62   36                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END

RDKit          3D

62 69  0  0  0  0  0  0  0  0999 V2000
   -7.5128   -1.3350   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2581   -0.7899   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2492   -0.2678    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724    0.2480    1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378    0.7512    2.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    0.2356    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -0.2900   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656   -0.7987   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -0.2244   -1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532   -0.3620   -2.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -0.0065   -1.1227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4577    0.5782    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    0.6671    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522    1.2200    2.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    1.1098    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    1.0760    2.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431    1.6360   -0.1779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1036    2.1224   -1.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2154    2.7596   -0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    0.8109   -2.0026 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8691    0.1248   -2.0548 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4360   -1.3357   -2.1137 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4815   -2.1881   -1.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -1.3673   -1.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0973   -1.3787    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -1.8972    1.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -0.7016    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -1.0882    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -2.1168    1.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890   -0.5053    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614   -0.9258    1.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -1.9140    2.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997   -0.3436    1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    0.6421    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331    1.2706    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201    1.0550   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526    0.4636    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    0.8881   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636    1.6671   -1.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    0.4313   -0.7236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1933   -1.5651   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192   -2.3193   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9603   -0.6513   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1548   -0.2354    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036    1.1433    2.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -1.2128   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577    0.7120    2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    2.4139    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465    2.7698   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652    3.0511   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    0.9515   -3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    0.4162   -2.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -1.4883   -3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -2.9767   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306   -2.1927   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -1.8603    2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.2616    3.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6475   -0.6662    2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4458    2.3328    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    0.7139    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9676    1.1823    1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865    1.8223   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 11  9  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 40 38  1  6
  8  2  1  0
 20 11  1  0
 40 21  1  0
 13  6  1  0
 40 17  1  0
 24 11  1  0
 40 27  1  0
 37 30  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  5 45  1  0
  8 46  1  0
 14 47  1  0
 17 48  1  1
 18 49  1  6
 19 50  1  0
 20 51  1  6
 21 52  1  6
 22 53  1  6
 23 54  1  0
 24 55  1  6
 29 56  1  0
 32 57  1  0
 33 58  1  0
 35 59  1  0
 35 60  1  0
 35 61  1  0
 36 62  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Rugulosin, (1S,1's,2R,2'r,3S,3's,9ar,9'ar)-isomer	MeSH
Rugulosin, (2R,2'r)-isomer	MeSH
(+)-Rugulosin	MeSH

Chemical Formula

C₃₀H₂₂O₁₀

Average Mass

542.4960 Da

Monoisotopic Mass

542.12130 Da

IUPAC Name

(1S,2R,13S,14R,15S,16S,17R,28R)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.0^{2,11}.0^{2,15}.0^{4,9}.0^{13,17}.0^{17,26}.0^{19,24}]octacosa-4,6,8,10,19,21,23,25-octaene-3,12,18,27-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C2C(O)=C3C(=O)[C@@H]4[C@H](O)[C@H]5[C@@H]6[C@@H](O)[C@@H](C(=O)C7=C(O)C8=C(O)C=C(C)C=C8C(=O)[C@@]467)[C@@]35C(=O)C2=C1

InChI Identifier

InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3/t15-,16-,19+,20+,23-,24-,29+,30+/m1/s1

InChI Key

QFDPVUTXKUGISP-GBUXSVCISA-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
Sepedonium ampullosporum	NPAtlas	5814217
Talaromyces rugulosus	LOTUS Database	35616633

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	1.95	ALOGPS
logP	0.41	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.85	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	189.66 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	139.73 m³·mol⁻¹	ChemAxon
Polarizability	53.44 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA021227

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018763

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

139589216

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rugulosin (NP0021756)

MOL for NP0021756 (Rugulosin)

3D MOL for NP0021756 (Rugulosin)

3D SDF for NP0021756 (Rugulosin)

3D-SDF for NP0021756 (Rugulosin)

PDB for NP0021756 (Rugulosin)

3D PDB for NP0021756 (Rugulosin)

SMILES for NP0021756 (Rugulosin)

INCHI for NP0021756 (Rugulosin)

Structure for NP0021756 (Rugulosin)

3D Structure for NP0021756 (Rugulosin)