NP-MRD: Showing NP-Card for 4'-methoxymonocillin IV (NP0016820)

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Record Information

Version

1.0

Created at

2021-01-06 01:42:25 UTC

Updated at

2021-07-15 17:23:47 UTC

NP-MRD ID

NP0016820

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-methoxymonocillin IV

Provided By

NPAtlas

Description

4'-methoxymonocillin 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          

 49 50  0  0  0  0            999 V2000
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    4.0408    0.6385    0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242104183D          

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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25  3  1  0  0  0  0
 21 14  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  3 29  1  1  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  6  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 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
 25 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016820

> <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])(OC([H])([H])[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/C19H24O6/c1-12-6-4-3-5-7-16(24-2)10-14(20)8-13-9-15(21)11-17(22)18(13)19(23)25-12/h3-4,9,11-12,16,21-22H,5-8,10H2,1-2H3/b4-3-/t12-,16-/m1/s1

> <INCHI_KEY>
JJIOMTUAXLXSBA-AQAIFZCFSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.395

> <EXACT_MASS>
348.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.72153515918508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.7037810423333335

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.345005268754047

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.497161294253393

> <JCHEM_PKA_STRONGEST_BASIC>
-4.011509870290312

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
94.60619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
    4.1357    1.4024    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408    0.6385    0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    0.0378   -0.0297 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9915   -1.4401   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -2.2286   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392   -3.5552   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935   -3.7060    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -2.5055    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -2.2848   -0.0788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5217   -2.5470    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -1.0399   -0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -0.0672   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020   -0.1209   -2.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    1.2605   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976    1.8561   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950    1.2623   -1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499    3.1178   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    3.7947    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513    5.0687    1.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    3.2328    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538    1.9869    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    1.4980    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577    1.1605   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    1.3498   -2.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    0.5990   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    1.8214    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    2.2468    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    0.7960    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    0.3757    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -1.6557   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543   -1.7510    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -1.6078   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -2.3751   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -4.4335   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -4.6871    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -2.6497    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285   -1.5859    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -3.1386   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -2.0620    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057   -3.6313    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311   -2.0872    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214    0.3757   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    3.5619   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    5.5082    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    3.8094    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    2.3270    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    0.7128    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.0895   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711    1.4493   -1.6023 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25  3  1  0
 21 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  1
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  6
 10 39  1  0
 10 40  1  0
 10 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 25 48  1  0
 25 49  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       4.136   1.402   1.269  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.041   0.639   0.116  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.768   0.038  -0.030  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.991  -1.440  -0.004  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.099  -2.229  -0.894  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.739  -3.555  -0.403  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.694  -3.706   0.393  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.087  -2.506   0.765  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.323  -2.285  -0.079  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.522  -2.547   0.848  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.315  -1.040  -0.596  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.020  -0.067  -1.179  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.602  -0.121  -2.341  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.245   1.260  -0.564  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.498   1.856  -0.629  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.595   1.262  -1.237  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.750   3.118  -0.076  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.746   3.795   0.551  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.951   5.069   1.124  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.511   3.233   0.629  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.254   1.987   0.084  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.133   1.498   0.257  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.758   1.161  -1.042  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.124   1.350  -2.093  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.114   0.599  -1.231  0.00  0.00           C+0
HETATM   26  H   UNK     0       5.163   1.821   1.274  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.424   2.247   1.238  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.988   0.796   2.188  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.184   0.376   0.870  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.054  -1.656  -0.307  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.954  -1.751   1.061  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.230  -1.608  -1.164  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.647  -2.375  -1.878  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.344  -4.434  -0.696  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.403  -4.687   0.774  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.386  -2.650   1.825  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.529  -1.586   0.765  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.335  -3.139  -0.796  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.262  -2.062   1.814  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.606  -3.631   1.029  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.431  -2.087   0.463  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.621   0.376  -1.661  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.732   3.562  -0.138  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.863   5.508   1.079  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.737   3.809   1.138  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.782   2.327   0.670  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.206   0.713   1.027  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.118  -0.090  -2.129  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.771   1.449  -1.602  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   25   29                                             
CONECT    4    3    5   30   31                                             
CONECT    5    4    6   32   33                                             
CONECT    6    5    7   34                                                  
CONECT    7    6    8   35                                                  
CONECT    8    7    9   36   37                                             
CONECT    9    8   10   11   38                                             
CONECT   10    9   39   40   41                                             
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   21                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   42                                                       
CONECT   17   15   18   43                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   44                                                       
CONECT   20   18   21   45                                                  
CONECT   21   20   22   14                                                  
CONECT   22   21   23   46   47                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    3   48   49                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   25                                                            
CONECT   49   25                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

RDKit          3D

49 50  0  0  0  0  0  0  0  0999 V2000
    4.1357    1.4024    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408    0.6385    0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    0.0378   -0.0297 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9915   -1.4401   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -2.2286   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392   -3.5552   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935   -3.7060    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -2.5055    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -2.2848   -0.0788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5217   -2.5470    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -1.0399   -0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -0.0672   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020   -0.1209   -2.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    1.2605   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976    1.8561   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950    1.2623   -1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499    3.1178   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    3.7947    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513    5.0687    1.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    3.2328    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538    1.9869    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    1.4980    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577    1.1605   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    1.3498   -2.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    0.5990   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    1.8214    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    2.2468    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    0.7960    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    0.3757    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -1.6557   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543   -1.7510    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -1.6078   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -2.3751   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -4.4335   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -4.6871    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -2.6497    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285   -1.5859    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -3.1386   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -2.0620    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057   -3.6313    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311   -2.0872    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214    0.3757   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    3.5619   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    5.5082    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    3.8094    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    2.3270    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    0.7128    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.0895   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711    1.4493   -1.6023 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25  3  1  0
 21 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  1
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  6
 10 39  1  0
 10 40  1  0
 10 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 25 48  1  0
 25 49  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₆

Average Mass

348.3950 Da

Monoisotopic Mass

348.15729 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CO[C@@H]1CC\C=C/C[C@@H](C)OC(=O)C2=C(O)C=C(O)C=C2CC(=O)C1

InChI Identifier

InChI=1S/C19H24O6/c1-12-6-4-3-5-7-16(24-2)10-14(20)8-13-9-15(21)11-17(22)18(13)19(23)25-12/h3-4,9,11-12,16,21-22H,5-8,10H2,1-2H3/b4-3-/t12-,16-/m1/s1

InChI Key

JJIOMTUAXLXSBA-AQAIFZCFSA-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	2.81	ALOGPS
logP	3.7	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.61 m³·mol⁻¹	ChemAxon
Polarizability	36.72 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'-methoxymonocillin IV (NP0016820)

MOL for NP0016820 (4'-methoxymonocillin IV)

3D MOL for NP0016820 (4'-methoxymonocillin IV)

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3D-SDF for NP0016820 (4'-methoxymonocillin IV)

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3D PDB for NP0016820 (4'-methoxymonocillin IV)

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INCHI for NP0016820 (4'-methoxymonocillin IV)

Structure for NP0016820 (4'-methoxymonocillin IV)

3D Structure for NP0016820 (4'-methoxymonocillin IV)