NP-MRD: Showing NP-Card for 4'-hydroxymonocillin IV (NP0016819)

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Record Information

Version

1.0

Created at

2021-01-06 01:42:22 UTC

Updated at

2021-07-15 17:23:47 UTC

NP-MRD ID

NP0016819

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-hydroxymonocillin IV

Provided By

NPAtlas

Description

4'-hydroxymonocillin IV is found in Paecilomyces sp. SC0924. It was first documented in 2017 (PMID: 28749671).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104183D          

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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0016819

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O6/c1-11-5-3-2-4-6-13(19)9-14(20)7-12-8-15(21)10-16(22)17(12)18(23)24-11/h2-3,8,10-11,13,19,21-22H,4-7,9H2,1H3/b3-2-/t11-,13-/m1/s1

> <INCHI_KEY>
BOOGYPBXHOLWJD-XFKWNRGUSA-N

> <FORMULA>
C18H22O6

> <MOLECULAR_WEIGHT>
334.368

> <EXACT_MASS>
334.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.256450296271815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,9R)-9,14,16-trihydroxy-3-methyl-3,4,7,8,9,10,11,12-octahydro-1H-2-benzoxacyclotetradecine-1,11-dione

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
3.060654538666667

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.344997352834772

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.497161238749653

> <JCHEM_PKA_STRONGEST_BASIC>
-2.766290120558878

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
89.85499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,9R)-9,14,16-trihydroxy-3-methyl-4,7,8,9,10,12-hexahydro-3H-2-benzoxacyclotetradecine-1,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
   -0.3075    3.6059    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    2.0762    0.5501 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2551    1.7500    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    1.7775   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    1.1901   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    0.5414    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305   -0.9023    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -1.4220   -0.1527 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5649   -2.1377   -0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -2.3719    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -1.7260    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -1.5447    1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012   -1.2964   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200   -1.0214   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -2.1014    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469   -1.9596    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -3.0580    0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255   -0.7289    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    0.3825   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810    1.5966   -0.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    0.2436   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527    1.3808   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    2.0450   -2.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697    1.7252   -0.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    4.0312   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954    3.8450    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    4.0130    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959    1.6219    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453    2.5377    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    0.7571    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    2.2626   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    1.2026   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    0.6750    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    1.0553    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -1.1055    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -1.4874    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -0.6430   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -2.8312   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -3.1317   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -2.9602    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -2.1800   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -0.4712   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -3.0836    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785   -3.9579    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511   -0.6005    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    2.4063   -0.6805 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
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  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  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  6
  9 38  1  0
 10 39  1  0
 10 40  1  0
 13 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      -0.308   3.606   0.622  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.184   2.076   0.550  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.255   1.750   0.845  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.107   1.778  -0.366  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.297   1.190  -0.299  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.723   0.541   0.957  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.330  -0.902   1.061  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.609  -1.422  -0.153  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.565  -2.138  -0.905  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.506  -2.372   0.194  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.189  -1.726   0.340  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.253  -1.545   1.461  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.601  -1.296  -0.844  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.020  -1.021  -0.475  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.726  -2.101   0.020  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.047  -1.960   0.388  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.776  -3.058   0.895  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.625  -0.729   0.248  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.923   0.383  -0.254  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.581   1.597  -0.362  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.602   0.244  -0.623  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.853   1.381  -1.161  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.497   2.045  -2.059  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.570   1.725  -0.757  0.00  0.00           O+0
HETATM   25  H   UNK     0      -0.051   4.031  -0.383  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.395   3.845   0.762  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.311   4.013   1.430  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.796   1.622   1.336  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.645   2.538   1.529  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.283   0.757   1.349  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.782   2.263  -1.297  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.933   1.203  -1.181  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.838   0.675   1.020  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.325   1.055   1.861  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.670  -1.105   1.954  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.259  -1.487   1.273  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.220  -0.643  -0.815  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.914  -2.831  -0.265  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.440  -3.132  -0.630  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.768  -2.960   1.118  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.563  -2.180  -1.551  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.158  -0.471  -1.403  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.288  -3.084   0.139  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.378  -3.958   1.005  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.651  -0.601   0.529  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.121   2.406  -0.681  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   33   34                                             
CONECT    7    6    8   35   36                                             
CONECT    8    7    9   10   37                                             
CONECT    9    8   38                                                       
CONECT   10    8   11   39   40                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   41   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    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   13                                                            
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
   -0.3075    3.6059    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    2.0762    0.5501 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2551    1.7500    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    1.7775   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    1.1901   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    0.5414    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305   -0.9023    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -1.4220   -0.1527 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5649   -2.1377   -0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -2.3719    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -1.7260    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -1.5447    1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012   -1.2964   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200   -1.0214   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -2.1014    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469   -1.9596    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -3.0580    0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255   -0.7289    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    0.3825   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810    1.5966   -0.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    0.2436   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527    1.3808   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    2.0450   -2.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697    1.7252   -0.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    4.0312   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954    3.8450    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    4.0130    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959    1.6219    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453    2.5377    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    0.7571    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    2.2626   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    1.2026   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    0.6750    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    1.0553    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -1.1055    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -1.4874    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -0.6430   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -2.8312   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -3.1317   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -2.9602    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -2.1800   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -0.4712   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -3.0836    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785   -3.9579    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511   -0.6005    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    2.4063   -0.6805 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
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  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  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  6
  9 38  1  0
 10 39  1  0
 10 40  1  0
 13 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

(3R,9R)-9,14,16-trihydroxy-3-methyl-3,4,7,8,9,10,11,12-octahydro-1H-2-benzoxacyclotetradecine-1,11-dione

Traditional Name

(3R,9R)-9,14,16-trihydroxy-3-methyl-4,7,8,9,10,12-hexahydro-3H-2-benzoxacyclotetradecine-1,11-dione

CAS Registry Number

Not Available

SMILES

C[C@@H]1C\C=C/CC[C@@H](O)CC(=O)CC2=CC(O)=CC(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C18H22O6/c1-11-5-3-2-4-6-13(19)9-14(20)7-12-8-15(21)10-16(22)17(12)18(23)24-11/h2-3,8,10-11,13,19,21-22H,4-7,9H2,1H3/b3-2-/t11-,13-/m1/s1

InChI Key

BOOGYPBXHOLWJD-XFKWNRGUSA-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
Paecilomyces sp. SC0924	NPAtlas	28749671

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	2.2	ALOGPS
logP	3.06	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.86 m³·mol⁻¹	ChemAxon
Polarizability	34.26 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

Not Available

References

General References

Xu L, Wu P, Xue J, Molnar I, Wei X: Antifungal and Cytotoxic beta-Resorcylic Acid Lactones from a Paecilomyces Species. J Nat Prod. 2017 Aug 25;80(8):2215-2223. doi: 10.1021/acs.jnatprod.7b00066. Epub 2017 Jul 27. [PubMed:28749671 ]

Showing NP-Card for 4'-hydroxymonocillin IV (NP0016819)

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Structure for NP0016819 (4'-hydroxymonocillin IV)

3D Structure for NP0016819 (4'-hydroxymonocillin IV)