NP-MRD: Showing NP-Card for pullularin A (NP0025108)

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Record Information

Version

2.0

Created at

2021-06-19 17:18:42 UTC

Updated at

2021-06-29 23:49:50 UTC

NP-MRD ID

NP0025108

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pullularin A

Provided By

JEOL Database JEOL Logo

Description

pullularin A is found in Pullularia sp. BCC 8613. pullularin A was first documented in 2007 (Isaka, M., et al.). Based on a literature review very few articles have been published on (3S,6S,9S,12S,15R,20aS)-15-benzyl-6-[(2S)-butan-2-yl]-1,7-dihydroxy-3-(hydroxymethyl)-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119183D          

113116  0  0  0  0            999 V2000
   -4.9621   -4.8715   -2.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -3.8543   -1.3666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0884   -4.4472   -0.5519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5591   -5.5354    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -3.3029    0.1125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1328   -2.4348    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411   -2.9344    1.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878   -1.0780    1.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -0.1447    0.1434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2736    0.3889   -0.9556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6131    1.3254   -1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919    2.7060   -1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2979    3.0694   -3.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109    3.7988   -4.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    5.2195   -4.4962 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4045    1.1420    0.0583 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1641   -0.1159    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -1.0512    1.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652   -0.1185    0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201   -1.2990    0.4213 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0814   -1.0264    1.6748 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3057   -0.7139    2.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208    0.5425    3.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.8314    4.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -0.1309    5.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1591   -1.7212   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5963   -1.3595   -4.0899 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0300   -1.5185   -2.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1993   -4.2191   -1.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9824   -3.8488    2.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4868   -5.6282   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7330   -5.9155    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6464   -0.6332    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1041    0.8509   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9973   -2.8212    2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
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   -3.0878   -1.0780    1.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2736    0.3889   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3270    1.6950   -3.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    0.8282   -3.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183    1.0021    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119183D          

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M  END
> <DATABASE_ID>
NP0025108

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H57N5O9/c1-8-27(4)36-38(50)43-32(23-30-16-18-31(19-17-30)55-22-20-26(2)3)39(51)45(6)28(5)42(54)56-35(24-29-13-10-9-11-14-29)41(53)47-21-12-15-34(47)37(49)44-33(25-48)40(52)46(36)7/h9-11,13-14,16-20,27-28,32-36,48H,8,12,15,21-25H2,1-7H3,(H,43,50)(H,44,49)/t27-,28-,32-,33-,34-,35+,36-/m0/s1

> <INCHI_KEY>
BUMLCRVQYPLJEH-LRTXEJQWSA-N

> <FORMULA>
C42H57N5O9

> <MOLECULAR_WEIGHT>
775.944

> <EXACT_MASS>
775.415628435

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
82.50672445442785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15R,20aS)-15-benzyl-6-[(2S)-butan-2-yl]-3-(hydroxymethyl)-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-octadecahydro-1H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-1,4,7,10,13,16-hexone

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.031445808

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.132953022751092

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.556515614788987

> <JCHEM_PKA_STRONGEST_BASIC>
-2.844580792413254

> <JCHEM_POLAR_SURFACE_AREA>
174.89000000000001

> <JCHEM_REFRACTIVITY>
209.27680000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15R,20aS)-15-benzyl-6-[(2S)-butan-2-yl]-3-(hydroxymethyl)-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-decahydro-2H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-1,4,7,10,13,16-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
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    2.5692   -2.1635    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7239   -1.8895    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -0.1897    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8045    1.8066    5.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    0.0940    6.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -2.1373    5.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -2.6637    3.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -1.6339   -3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601   -3.3163   -2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107   -2.4577   -5.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -3.4669   -4.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -1.5096   -4.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -0.4292   -4.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -0.2501   -2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -3.7197   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033   -3.8312   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -6.3324   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -6.0329   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -6.7260   -3.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -4.4011    2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -4.3349    2.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973   -2.8212    2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  2  0
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 23  9  1  0
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  9 10  1  0
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 27 87  1  6
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  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 63  1  0
  4 64  1  0
  4 65  1  0
 56111  1  0
 56112  1  0
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 50107  1  6
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 51108  1  0
 51109  1  0
 52110  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.962  -4.872  -2.257  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.260  -3.854  -1.367  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.088  -4.447  -0.552  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.559  -5.535   0.421  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.249  -3.303   0.113  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.133  -2.435   1.058  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.841  -2.934   1.936  0.00  0.00           O+0
HETATM    8  N   UNK     0      -3.088  -1.078   1.004  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.338  -0.145   0.143  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.274   0.389  -0.956  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.613   1.325  -1.937  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.592   2.706  -1.701  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.938   3.573  -2.583  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.298   3.069  -3.715  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.611   3.799  -4.645  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.623   5.220  -4.496  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.195   5.790  -5.619  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.131   6.773  -6.482  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.424   7.540  -6.481  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.832   7.190  -7.564  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.327   1.695  -3.958  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.983   0.828  -3.081  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.918   1.002   1.098  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.761   1.449   1.890  0.00  0.00           O+0
HETATM   25  N   UNK     0      -0.621   1.506   1.068  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.211   2.375   2.165  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.405   1.142   0.058  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.322   2.312  -0.307  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.164  -0.116   0.516  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.618  -1.051   1.089  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.465  -0.119   0.103  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.220  -1.299   0.421  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.081  -1.026   1.675  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.306  -0.714   2.934  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.421   0.543   3.546  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.708   0.831   4.710  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.873  -0.131   5.274  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.757  -1.385   4.680  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.476  -1.680   3.520  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.159  -1.721  -0.742  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.337  -2.028  -0.527  0.00  0.00           O+0
HETATM   42  N   UNK     0       3.649  -1.855  -2.022  0.00  0.00           N+0
HETATM   43  C   UNK     0       4.497  -2.369  -3.087  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.575  -2.510  -4.284  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.596  -1.359  -4.090  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.409  -1.291  -2.569  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.137  -2.049  -2.164  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.030  -1.519  -2.220  0.00  0.00           O+0
HETATM   49  N   UNK     0       1.314  -3.370  -1.850  0.00  0.00           N+0
HETATM   50  C   UNK     0       0.199  -4.219  -1.428  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.415  -5.674  -1.866  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.283  -5.791  -3.284  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.155  -4.194   0.110  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.184  -4.515   0.723  0.00  0.00           O+0
HETATM   55  N   UNK     0      -1.013  -3.826   0.771  0.00  0.00           N+0
HETATM   56  C   UNK     0      -0.982  -3.849   2.233  0.00  0.00           C+0
HETATM   57  H   UNK     0      -5.706  -4.369  -2.884  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.249  -5.376  -2.916  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.487  -5.628  -1.666  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.003  -3.402  -0.698  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.879  -3.051  -2.009  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.438  -4.962  -1.267  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.349  -5.181   1.088  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.959  -6.396  -0.127  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.733  -5.915   1.028  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.914  -2.655  -0.700  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.646  -0.633   1.730  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.482  -0.664  -0.274  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.137   0.900  -0.506  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.704  -0.456  -1.510  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.080   3.120  -0.819  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.946   4.633  -2.351  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.654   5.581  -4.514  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.144   5.499  -3.551  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.171   5.316  -5.722  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.222   8.615  -6.418  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.975   7.348  -7.407  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.080   7.289  -5.646  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.099   8.245  -7.448  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.760   6.608  -7.543  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.376   7.052  -8.550  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.836   1.293  -4.841  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.982  -0.239  -3.295  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.736   2.014   2.573  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.087   3.393   1.784  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.943   2.396   2.976  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.104   0.851  -0.861  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.738   3.199  -0.571  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.949   2.061  -1.169  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.994   2.575   0.517  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.569  -2.163   0.592  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.724  -1.890   1.894  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.760  -0.190   1.460  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.071   1.305   3.122  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.805   1.807   5.180  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.313   0.094   6.178  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.105  -2.137   5.116  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.366  -2.664   3.067  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.288  -1.634  -3.276  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.960  -3.316  -2.792  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.111  -2.458  -5.236  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.042  -3.467  -4.243  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.666  -1.510  -4.646  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.057  -0.429  -4.445  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.304  -0.250  -2.255  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.258  -3.720  -1.726  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.703  -3.831  -1.897  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.329  -6.332  -1.404  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.413  -6.033  -1.587  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.434  -6.726  -3.507  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.846  -4.401   2.611  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.084  -4.335   2.623  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.997  -2.821   2.608  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    3    1   60   61                                             
CONECT    3    5    2    4   62                                             
CONECT    4    3   63   64   65                                             
CONECT    5    6    3   55   66                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    6    9   67                                                  
CONECT    9   23    8   10   68                                             
CONECT   10   11    9   69   70                                             
CONECT   11   10   12   22                                                  
CONECT   12   11   13   71                                                  
CONECT   13   12   14   72                                                  
CONECT   14   15   13   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   73   74                                             
CONECT   17   16   18   75                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   76   77   78                                             
CONECT   20   18   79   80   81                                             
CONECT   21   14   22   82                                                  
CONECT   22   21   11   83                                                  
CONECT   23   25    9   24                                                  
CONECT   24   23                                                            
CONECT   25   23   27   26                                                  
CONECT   26   25   84   85   86                                             
CONECT   27   25   29   28   87                                             
CONECT   28   27   88   89   90                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   33   31   40   91                                             
CONECT   33   32   34   92   93                                             
CONECT   34   33   35   39                                                  
CONECT   35   34   36   94                                                  
CONECT   36   35   37   95                                                  
CONECT   37   36   38   96                                                  
CONECT   38   37   39   97                                                  
CONECT   39   38   34   98                                                  
CONECT   40   41   32   42                                                  
CONECT   41   40                                                            
CONECT   42   46   43   40                                                  
CONECT   43   44   42   99  100                                             
CONECT   44   45   43  101  102                                             
CONECT   45   46   44  103  104                                             
CONECT   46   42   45   47  105                                             
CONECT   47   46   49   48                                                  
CONECT   48   47                                                            
CONECT   49   50   47  106                                                  
CONECT   50   53   49   51  107                                             
CONECT   51   50   52  108  109                                             
CONECT   52   51  110                                                       
CONECT   53   55   50   54                                                  
CONECT   54   53                                                            
CONECT   55    5   56   53                                                  
CONECT   56   55  111  112  113                                             
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   16                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   19                                                            
CONECT   77   19                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   20                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   26                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   28                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   49                                                            
CONECT  107   50                                                            
CONECT  108   51                                                            
CONECT  109   51                                                            
CONECT  110   52                                                            
CONECT  111   56                                                            
CONECT  112   56                                                            
CONECT  113   56                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  232    0
END

RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
   -4.9621   -4.8715   -2.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₇N₅O₉

Average Mass

775.9440 Da

Monoisotopic Mass

775.41563 Da

IUPAC Name

(3S,6S,9S,12S,15R,20aS)-15-benzyl-6-[(2S)-butan-2-yl]-3-(hydroxymethyl)-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-octadecahydro-1H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-1,4,7,10,13,16-hexone

Traditional Name

(3S,6S,9S,12S,15R,20aS)-15-benzyl-6-[(2S)-butan-2-yl]-3-(hydroxymethyl)-5,11,12-trimethyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-decahydro-2H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-1,4,7,10,13,16-hexone

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C42H57N5O9/c1-8-27(4)36-38(50)43-32(23-30-16-18-31(19-17-30)55-22-20-26(2)3)39(51)45(6)28(5)42(54)56-35(24-29-13-10-9-11-14-29)41(53)47-21-12-15-34(47)37(49)44-33(25-48)40(52)46(36)7/h9-11,13-14,16-20,27-28,32-36,48H,8,12,15,21-25H2,1-7H3,(H,43,50)(H,44,49)/t27-,28-,32-,33-,34-,35+,36-/m0/s1

InChI Key

BUMLCRVQYPLJEH-LRTXEJQWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pullularia sp. BCC 8613	JEOL database	Isaka, M., et al, Tetrahedron 63, 6855 (2007)

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	3.83	ALOGPS
logP	3.03	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	10.56	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	174.89 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	209.28 m³·mol⁻¹	ChemAxon
Polarizability	82.51 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28284235

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24762357

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Isaka, M., et al. (2007). Isaka, M., et al, Tetrahedron 63, 6855 (2007). Tetrahedron.

Showing NP-Card for pullularin A (NP0025108)

MOL for NP0025108 (pullularin A)

3D MOL for NP0025108 (pullularin A)

3D SDF for NP0025108 (pullularin A)

3D-SDF for NP0025108 (pullularin A)

PDB for NP0025108 (pullularin A)

3D PDB for NP0025108 (pullularin A)

SMILES for NP0025108 (pullularin A)

INCHI for NP0025108 (pullularin A)

Structure for NP0025108 (pullularin A)

3D Structure for NP0025108 (pullularin A)