NP-MRD: Showing NP-Card for Aigialomycin D (NP0004071)

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Record Information

Version

1.0

Created at

2020-12-09 01:34:14 UTC

Updated at

2021-07-15 16:48:09 UTC

NP-MRD ID

NP0004071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aigialomycin D

Provided By

NPAtlas

Description

Aigialomycin D belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Aigialomycin D is found in Aigialus and Aigialus parvus. It was first documented in 2002 (PMID: 11871887). Based on a literature review a significant number of articles have been published on aigialomycin D (PMID: 20429578) (PMID: 21353539) (PMID: 24900361) (PMID: 19821460).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118033D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118033D          

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 20 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=C1[H])\C([H])=C([H])/C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])\C([H])=C([H])/C([H])([H])[C@@]([H])(OC2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O6/c1-11-5-4-8-15(21)14(20)7-3-2-6-12-9-13(19)10-16(22)17(12)18(23)24-11/h2,4,6,8-11,14-15,19-22H,3,5,7H2,1H3/b6-2-,8-4-/t11-,14-,15+/m0/s1

> <INCHI_KEY>
NHAQNKDEUQPSIX-BZLHVLQVSA-N

> <FORMULA>
C18H22O6

> <MOLECULAR_WEIGHT>
334.368

> <EXACT_MASS>
334.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.42386572507277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,7R,8S)-7,8,14,16-tetrahydroxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecin-1-one

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.8857470003333328

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.38341246197893

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.537441583865993

> <JCHEM_PKA_STRONGEST_BASIC>
-3.17425134953473

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
91.69169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,7R,8S)-7,8,14,16-tetrahydroxy-3-methyl-3,4,7,8,9,10-hexahydro-2-benzoxacyclotetradecin-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    0.1806    3.1745    2.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    1.9619    1.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6886    2.2562    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    1.9163   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    0.9601   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    0.1931    0.0168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6935   -0.2850   -0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -0.9932    0.6294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8332   -1.7517    1.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -1.9432   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233   -1.6451   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -1.6850    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -1.3780    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -0.9822    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -1.8510    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771   -1.6893   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504   -2.6078   -0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574   -0.6314   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    0.2538   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    1.2799   -2.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    0.0916   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    1.1444   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    1.3977   -1.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163    1.9552    0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    4.0960    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    3.2018    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    3.0779    3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760    1.0903    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    3.3578    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    1.7533    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    2.4660   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    0.7388   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550    0.8222    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384   -0.7465   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796   -0.6319    1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753   -2.7093    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -2.9820    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -1.7875   -1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -2.2578   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   -0.5857   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689   -1.9702    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267   -1.4900    2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -2.7242    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380   -3.3960   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510   -0.4677   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    2.0028   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24  2  1  0
 21 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  1
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  1
  7 34  1  0
  8 35  1  1
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  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       0.181   3.175   2.057  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.223   1.962   1.186  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.689   2.256   0.780  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.950   1.916  -0.613  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.794   0.960  -0.975  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.511   0.193   0.017  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.694  -0.285  -0.619  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.881  -0.993   0.629  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.833  -1.752   1.356  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.140  -1.943  -0.232  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.623  -1.645  -0.228  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.085  -1.685   1.136  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.186  -1.378   1.327  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.231  -0.982   0.420  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.358  -1.851   0.452  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.477  -1.689  -0.301  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.550  -2.608  -0.203  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.557  -0.631  -1.153  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.481   0.254  -1.222  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.708   1.280  -2.127  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.316   0.092  -0.444  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.328   1.144  -0.671  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.029   1.398  -1.925  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.616   1.955   0.132  0.00  0.00           O+0
HETATM   25  H   UNK     0      -0.161   4.096   1.542  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.280   3.202   2.135  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.348   3.078   3.006  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.176   1.090   1.842  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.912   3.358   0.927  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.296   1.753   1.530  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.438   2.466  -1.393  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.954   0.739  -2.044  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.955   0.822   0.845  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.338  -0.747  -1.442  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.180  -0.632   1.439  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.675  -2.709   1.275  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.334  -2.982   0.020  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.453  -1.788  -1.285  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.098  -2.258  -0.951  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.663  -0.586  -0.410  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.769  -1.970   1.925  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.427  -1.490   2.421  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.403  -2.724   1.125  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.538  -3.396  -0.814  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.451  -0.468  -1.782  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.057   2.003  -2.267  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3   24   28                                             
CONECT    3    2    4   29   30                                             
CONECT    4    3    5   31                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7    8   33                                             
CONECT    7    6   34                                                       
CONECT    8    6    9   10   35                                             
CONECT    9    8   36                                                       
CONECT   10    8   11   37   38                                             
CONECT   11   10   12   39   40                                             
CONECT   12   11   13   41                                                  
CONECT   13   12   14   42                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   43                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   44                                                       
CONECT   18   16   19   45                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   46                                                       
CONECT   21   19   22   14                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    2                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   15                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   20                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

RDKit          3D

46 47  0  0  0  0  0  0  0  0999 V2000
    0.1806    3.1745    2.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    1.9619    1.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6886    2.2562    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    1.9163   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    0.9601   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    0.1931    0.0168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6935   -0.2850   -0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -0.9932    0.6294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8332   -1.7517    1.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -1.9432   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233   -1.6451   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -1.6850    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -1.3780    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -0.9822    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -1.8510    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771   -1.6893   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504   -2.6078   -0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574   -0.6314   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    0.2538   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    1.2799   -2.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    0.0916   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    1.1444   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    1.3977   -1.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163    1.9552    0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    4.0960    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    3.2018    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    3.0779    3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760    1.0903    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    3.3578    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    1.7533    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    2.4660   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    0.7388   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550    0.8222    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384   -0.7465   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796   -0.6319    1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753   -2.7093    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -2.9820    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -1.7875   -1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -2.2578   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   -0.5857   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689   -1.9702    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267   -1.4900    2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -2.7242    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380   -3.3960   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510   -0.4677   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    2.0028   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24  2  1  0
 21 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  1
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  1
  7 34  1  0
  8 35  1  1
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₈H₂₂O₆

Average Mass

334.3680 Da

Monoisotopic Mass

334.14164 Da

IUPAC Name

(3S,7R,8S)-7,8,14,16-tetrahydroxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecin-1-one

Traditional Name

(3S,7R,8S)-7,8,14,16-tetrahydroxy-3-methyl-3,4,7,8,9,10-hexahydro-2-benzoxacyclotetradecin-1-one

CAS Registry Number

Not Available

SMILES

C[C@H]1C\C=C/[C@@H](O)[C@@H](O)CC\C=C/C2=CC(O)=CC(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C18H22O6/c1-11-5-4-8-15(21)14(20)7-3-2-6-12-9-13(19)10-16(22)17(12)18(23)24-11/h2,4,6,8-11,14-15,19-22H,3,5,7H2,1H3/b6-2-,8-4-/t11-,14-,15+/m0/s1

InChI Key

NHAQNKDEUQPSIX-BZLHVLQVSA-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
Aigialus	NPAtlas	11871887
Aigialus parvus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Dihydroxybenzoic acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Vinylogous acid
1,2-diol
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.91	ALOGPS
logP	2.89	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.54	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	91.69 m³·mol⁻¹	ChemAxon
Polarizability	34.42 Å³	ChemAxon
Number of Rings	2	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

NPA008028

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

53600296

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

99721673

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Isaka M, Suyarnsestakorn C, Tanticharoen M, Kongsaeree P, Thebtaranonth Y: Aigialomycins A-E, new resorcylic macrolides from the marine mangrove fungus Aigialus parvus. J Org Chem. 2002 Mar 8;67(5):1561-6. doi: 10.1021/jo010930g. [PubMed:11871887 ]
Xu L, He Z, Xue J, Chen X, Wei X: beta-Resorcylic acid lactones from a Paecilomyces fungus. J Nat Prod. 2010 May 28;73(5):885-9. doi: 10.1021/np900853n. [PubMed:20429578 ]
Yang SX, Gao JM, Zhang Q, Laatsch H: Toxic polyketides produced by Fusarium sp., an endophytic fungus isolated from Melia azedarach. Bioorg Med Chem Lett. 2011 Mar 15;21(6):1887-9. doi: 10.1016/j.bmcl.2010.12.043. Epub 2010 Dec 10. [PubMed:21353539 ]
Xu J, Chen A, Go ML, Nacro K, Liu B, Chai CL: Exploring aigialomycin d and its analogues as protein kinase inhibitors for cancer targets. ACS Med Chem Lett. 2011 Jul 17;2(9):662-6. doi: 10.1021/ml200067t. eCollection 2011 Sep 8. [PubMed:24900361 ]
Dakas PY, Jogireddy R, Valot G, Barluenga S, Winssinger N: Divergent syntheses of resorcylic acid lactones: L-783277, LL-Z1640-2, and hypothemycin. Chemistry. 2009 Nov 2;15(43):11490-7. doi: 10.1002/chem.200901373. [PubMed:19821460 ]

Showing NP-Card for Aigialomycin D (NP0004071)

MOL for NP0004071 (Aigialomycin D)

3D MOL for NP0004071 (Aigialomycin D)

3D SDF for NP0004071 (Aigialomycin D)

3D-SDF for NP0004071 (Aigialomycin D)

PDB for NP0004071 (Aigialomycin D)

3D PDB for NP0004071 (Aigialomycin D)

SMILES for NP0004071 (Aigialomycin D)

INCHI for NP0004071 (Aigialomycin D)

Structure for NP0004071 (Aigialomycin D)

3D Structure for NP0004071 (Aigialomycin D)