NP-MRD: Showing NP-Card for Erdacin (NP0008592)

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Record Information

Version

2.0

Created at

2020-12-09 06:08:34 UTC

Updated at

2021-07-15 17:00:52 UTC

NP-MRD ID

NP0008592

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Erdacin

Provided By

NPAtlas

Description

Erdacin is found in eDNA sp. Erdacin was first documented in 2009 (PMID: 19621341). Based on a literature review very few articles have been published on Erdacin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106113D          

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   -0.6560    1.3021   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    1.6416   -3.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    1.6106    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    2.2846    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817    1.0573   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312   -1.3367   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -3.3986   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -3.2979   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
  8  4  1  0  0  0  0
 19 13  1  0  0  0  0
 35 29  1  0  0  0  0
 35  5  1  0  0  0  0
 19  7  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 10 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  1  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 25 48  1  0  0  0  0
 28 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 34 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008592

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(O[H])C2=C(O[H])C([H])=C([H])C([H])=C2C2=C(C(=O)C([H])([H])[H])C3=C(O[H])C(=O)C4=C(O[H])C([H])=C([H])C([H])=C4C3=C2[C@]1([H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H18O9/c1-9(27)15-18-12-6-4-8-14(30)22(12)26(35,25(33)34)21(10(2)28)19(18)17-11-5-3-7-13(29)16(11)23(31)24(32)20(15)17/h3-8,21,29-30,32,35H,1-2H3,(H,33,34)/t21-,26+/m0/s1

> <INCHI_KEY>
NNZDEXBUGGULIY-HFZDXXHNSA-N

> <FORMULA>
C26H18O9

> <MOLECULAR_WEIGHT>
474.421

> <EXACT_MASS>
474.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.47663041877456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(20R,21S)-12,21-diacetyl-7,10,18,20-tetrahydroxy-9-oxopentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{14,19}]henicosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-20-carboxylic acid

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.442846774666667

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.782862199464747

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.044193913889742

> <JCHEM_PKA_STRONGEST_BASIC>
-4.183584253488513

> <JCHEM_POLAR_SURFACE_AREA>
169.42999999999998

> <JCHEM_REFRACTIVITY>
123.67039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(20R,21S)-12,21-diacetyl-7,10,18,20-tetrahydroxy-9-oxopentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{14,19}]henicosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-20-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 57  0  0  0  0  0  0  0  0999 V2000
   -1.2947   -4.4905    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -3.4611    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963   -4.0528    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -2.0269    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -1.0767    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    0.2536    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    0.1163    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -1.3109    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -1.6813    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020   -2.9825    0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -0.7306    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293   -1.1406    0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312    0.6721    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865    1.5682    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0868    1.0929    0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869    2.9028    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    3.3379   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    2.4238   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    1.1105    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    1.3848   -0.1095 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2820    1.5884   -1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299    1.9414   -2.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.4842   -1.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284    1.1255    0.6291 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8058    0.7930    1.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.3164    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320    2.9826   -0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662    2.7786    2.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   -0.0974    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555   -0.1362   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9916    1.0298   -0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820   -1.3282   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -2.4514   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -2.4043   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -1.2302    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -4.4283   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932   -5.4895    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723   -4.7679    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -3.3236    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8258    1.7633    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043    3.6102   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137    4.3709   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    2.7803   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424    2.3289    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    2.9915   -2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    1.3021   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    1.6416   -3.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    1.6106    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    2.2846    2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817    1.0573   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312   -1.3367   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -3.3986   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -3.2979   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 20 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
  8  4  1  0
 19 13  1  0
 35 29  1  0
 35  5  1  0
 19  7  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 10 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  1
 22 45  1  0
 22 46  1  0
 22 47  1  0
 25 48  1  0
 28 49  1  0
 31 50  1  0
 32 51  1  0
 33 52  1  0
 34 53  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      -1.295  -4.490   0.234  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.206  -3.461   0.364  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.896  -4.053   0.603  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.325  -2.027   0.235  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.614  -1.077   0.128  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.010   0.254   0.057  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.301   0.116   0.124  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.634  -1.311   0.246  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.899  -1.681   0.358  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.302  -2.982   0.506  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.035  -0.731   0.342  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.229  -1.141   0.444  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.731   0.672   0.205  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.787   1.568   0.165  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.087   1.093   0.276  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.487   2.903   0.014  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.187   3.338  -0.094  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.116   2.424  -0.052  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.403   1.111   0.099  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.939   1.385  -0.110  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.282   1.588  -1.554  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.230   1.941  -2.571  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.407   1.484  -2.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.228   1.125   0.629  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.806   0.793   1.970  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.053   2.316   0.783  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.432   2.983  -0.194  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.466   2.779   2.040  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.908  -0.097   0.184  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.255  -0.136  -0.053  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.992   1.030  -0.014  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.882  -1.328  -0.329  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.101  -2.451  -0.355  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.733  -2.404  -0.117  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.080  -1.230   0.163  0.00  0.00           C+0
HETATM   36  H   UNK     0      -1.849  -4.428  -0.705  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.693  -5.489   0.009  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.772  -4.768   1.158  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.728  -3.324   1.345  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.826   1.763   0.244  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.304   3.610  -0.018  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.914   4.371  -0.214  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.134   2.780  -0.164  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.642   2.329   0.399  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.087   2.991  -2.494  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.656   1.302  -2.291  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.513   1.642  -3.577  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.661   1.611   2.477  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.109   2.285   2.623  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.982   1.057  -0.181  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.931  -1.337  -0.510  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.606  -3.399  -0.574  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.229  -3.298  -0.253  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6   35                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    9    4                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   39                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   40                                                       
CONECT   16   14   17   41                                                  
CONECT   17   16   18   42                                                  
CONECT   18   17   19   43                                                  
CONECT   19   18   13    7                                                  
CONECT   20    6   21   24   44                                             
CONECT   21   20   22   23                                                  
CONECT   22   21   45   46   47                                             
CONECT   23   21                                                            
CONECT   24   20   25   26   29                                             
CONECT   25   24   48                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   49                                                       
CONECT   29   24   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   50                                                       
CONECT   32   30   33   51                                                  
CONECT   33   32   34   52                                                  
CONECT   34   33   35   53                                                  
CONECT   35   34   29    5                                                  
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39   10                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   25                                                            
CONECT   49   28                                                            
CONECT   50   31                                                            
CONECT   51   32                                                            
CONECT   52   33                                                            
CONECT   53   34                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

RDKit          3D

53 57  0  0  0  0  0  0  0  0999 V2000
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    0.2299    1.9414   -2.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.4842   -1.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0531    2.3164    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320    2.9826   -0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662    2.7786    2.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0796   -1.2302    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -4.4283   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6063   -3.3986   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -3.2979   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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  8  4  1  0
 19 13  1  0
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  1 36  1  0
  1 37  1  0
  1 38  1  0
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 33 52  1  0
 34 53  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(20R,21S)-12,21-Diacetyl-7,10,18,20-tetrahydroxy-9-oxopentacyclo[11.8.0.0,.0,.0,]henicosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-20-carboxylate	Generator

Chemical Formula

C₂₆H₁₈O₉

Average Mass

474.4210 Da

Monoisotopic Mass

474.09508 Da

IUPAC Name

(20R,21S)-12,21-diacetyl-7,10,18,20-tetrahydroxy-9-oxopentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{14,19}]henicosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-20-carboxylic acid

Traditional Name

(20R,21S)-12,21-diacetyl-7,10,18,20-tetrahydroxy-9-oxopentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{14,19}]henicosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-20-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)[C@H]1C2=C3C(C(C(C)=O)=C2C2=C(C(O)=CC=C2)[C@@]1(O)C(O)=O)=C(O)C(=O)C1=C3C=CC=C1O

InChI Identifier

InChI=1S/C26H18O9/c1-9(27)15-18-12-6-4-8-14(30)22(12)26(35,25(33)34)21(10(2)28)19(18)17-11-5-3-7-13(29)16(11)23(31)24(32)20(15)17/h3-8,21,29-30,32,35H,1-2H3,(H,33,34)/t21-,26+/m0/s1

InChI Key

NNZDEXBUGGULIY-HFZDXXHNSA-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
eDNA sp.	NPAtlas	19621341

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	2.02	ALOGPS
logP	1.44	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	169.43 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	123.67 m³·mol⁻¹	ChemAxon
Polarizability	46.48 Å³	ChemAxon
Number of Rings	5	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

NPAtlas ID

NPA015846

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28286629

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136721408

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

King RW, Bauer JD, Brady SF: An environmental DNA-derived type II polyketide biosynthetic pathway encodes the biosynthesis of the pentacyclic polyketide erdacin. Angew Chem Int Ed Engl. 2009;48(34):6257-61. doi: 10.1002/anie.200901209. [PubMed:19621341 ]

Showing NP-Card for Erdacin (NP0008592)

MOL for NP0008592 (Erdacin)

3D MOL for NP0008592 (Erdacin)

3D SDF for NP0008592 (Erdacin)

3D-SDF for NP0008592 (Erdacin)

PDB for NP0008592 (Erdacin)

3D PDB for NP0008592 (Erdacin)

SMILES for NP0008592 (Erdacin)

INCHI for NP0008592 (Erdacin)

Structure for NP0008592 (Erdacin)

3D Structure for NP0008592 (Erdacin)