NP-MRD: Showing NP-Card for neopeltolide (NP0032722)

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Record Information

Version

2.0

Created at

2021-06-19 23:27:03 UTC

Updated at

2021-06-30 00:02:05 UTC

NP-MRD ID

NP0032722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

neopeltolide

Provided By

JEOL Database JEOL Logo

Description

Neopeltolide 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. neopeltolide is found in Candida albicans and Daedalopelta sp.. neopeltolide was first documented in 2014 (PMID: 25419998). Based on a literature review a significant number of articles have been published on Neopeltolide (PMID: 32631529) (PMID: 31259993) (PMID: 30919530) (PMID: 30794394) (PMID: 30009295) (PMID: 29053565).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101273D          

 88 90  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    2.8288   -5.3428    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -6.2951    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -2.7698    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -3.5020   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214   -2.1833   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -0.6990   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -1.5352   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371    0.9667   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -0.6246   -4.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    0.4458   -6.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    2.6825   -5.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    2.2234   -7.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    3.0443   -6.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770    4.2971   -6.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    5.3775   -3.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    4.0624   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606    2.0376   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571    0.9519   -3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062    0.7697   -2.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459   -0.1253   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -3.2182   -3.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165   -2.8506   -4.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989   -3.5881   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    1.4082    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197    1.8611   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -0.3250   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    1.7207    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    0.7517    2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 35  1  0
  4  5  1  0
 41 39  1  0
 39 38  1  0
 38 37  1  0
 35 26  2  0
 26 25  1  0
 25 24  1  0
 24 23  2  0
  9  6  1  0
 26 27  1  0
 42 13  1  0
 27 28  2  0
 37 36  1  0
 28 29  1  0
 36 15  1  0
 29 30  1  0
 15 14  1  0
 30 31  1  0
 14 13  1  0
 31 32  2  0
  6  5  1  0
 31 33  1  0
 15 16  1  0
 33 34  1  0
  4 41  1  0
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 16 17  1  0
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 10 11  1  0
 17 19  1  0
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 13 12  1  0
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 19 20  2  0
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 12 10  1  0
 39 40  2  0
 20 21  1  0
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 42 37  1  0
 13 65  1  6
 21 22  1  0
 17 18  2  0
  4 50  1  6
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 38 87  1  0
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  9 57  1  0
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 12 63  1  0
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  8 54  1  0
  8 55  1  0
  8 56  1  0
M  END


  Mrv1652306202101273D          

 88 90  0  0  0  0            999 V2000
   -5.4213   -1.8362    5.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892   -2.4216    4.2110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3270   -1.5960    3.9638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5103   -2.0659    2.7489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9138   -3.4692    2.9437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0172   -3.8979    1.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2966   -5.2739    1.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -5.4060    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -3.8155    2.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3858   -4.1865    0.9253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1543   -5.4780    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936   -3.0760    0.5467 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7483   -1.8470   -0.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8217   -0.9719   -0.7744 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2169    0.3129   -1.3403 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3991   -0.0455   -2.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3614    0.3584   -4.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4088    2.3326   -6.1096 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.4481    0.9205   -2.3112 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3590    0.0390    0.3376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4051    0.6986    1.4814 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0747   -1.0776    0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1231   -3.5020   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214   -2.1833   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 17 19  1  0  0  0  0
  3  2  1  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 19 20  2  0  0  0  0
  7  8  1  0  0  0  0
 12 10  1  0  0  0  0
 39 40  2  0  0  0  0
 20 21  1  0  0  0  0
 37 86  1  6  0  0  0
 42 37  1  0  0  0  0
 13 65  1  6  0  0  0
 21 22  1  0  0  0  0
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 38 87  1  0  0  0  0
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  9 58  1  0  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 10 59  1  6  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 15 68  1  6  0  0  0
 14 66  1  0  0  0  0
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 11 60  1  0  0  0  0
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  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)OC([H])([H])[H])C([H])([H])C(\[H])=C(\[H])C1=NC(=C([H])O1)C([H])([H])C([H])([H])C(\[H])=C(\[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@]([H])(C1([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C2([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H46N2O9/c1-5-9-23-16-24(37-3)14-21(2)15-25-17-26(18-27(40-25)19-30(35)41-23)42-29(34)12-7-6-10-22-20-39-28(33-22)11-8-13-32-31(36)38-4/h7-8,11-12,20-21,23-27H,5-6,9-10,13-19H2,1-4H3,(H,32,36)/b11-8-,12-7-/t21-,23+,24+,25+,26+,27+/m0/s1

> <INCHI_KEY>
YRSJLYCTJWNTMF-NRBUTUAXSA-N

> <FORMULA>
C31H46N2O9

> <MOLECULAR_WEIGHT>
590.714

> <EXACT_MASS>
590.320331069

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.11065735837751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,7R,9S,11R,13R)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl (2Z)-5-{2-[(1Z)-3-[(methoxycarbonyl)amino]prop-1-en-1-yl]-1,3-oxazol-4-yl}pent-2-enoate

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.072148794

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.070036557207267

> <JCHEM_PKA_STRONGEST_BASIC>
0.4534760472032267

> <JCHEM_POLAR_SURFACE_AREA>
135.42000000000002

> <JCHEM_REFRACTIVITY>
155.7606

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,7R,9S,11R,13R)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl (2Z)-5-{2-[(1Z)-3-[(methoxycarbonyl)amino]prop-1-en-1-yl]-1,3-oxazol-4-yl}pent-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.421  -1.836   5.342  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.589  -2.422   4.211  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.327  -1.596   3.964  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.510  -2.066   2.749  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.914  -3.469   2.944  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.017  -3.898   1.762  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.297  -5.274   1.448  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.352  -5.406   0.502  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.478  -3.816   2.126  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.386  -4.186   0.925  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.154  -5.478   1.237  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.394  -3.076   0.547  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.748  -1.847  -0.119  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.822  -0.972  -0.774  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.217   0.313  -1.340  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.399  -0.046  -2.473  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.259   0.909  -3.430  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.777   2.011  -3.426  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.361   0.358  -4.472  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.007   0.975  -5.607  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.409   2.333  -6.110  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.692   3.389  -5.972  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.003   3.740  -4.561  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.418   4.668  -3.740  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.049   4.626  -2.538  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.004   3.631  -2.656  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.859   3.300  -1.570  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.511   2.133  -1.435  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.448   0.921  -2.311  0.00  0.00           C+0
HETATM   30  N   UNK     0      -3.207  -0.224  -1.466  0.00  0.00           N+0
HETATM   31  C   UNK     0      -2.939  -1.482  -1.905  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.747  -2.413  -1.134  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.902  -1.574  -3.259  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.622  -2.887  -3.743  0.00  0.00           C+0
HETATM   35  N   UNK     0      -2.008   3.102  -3.873  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.359   1.016  -0.287  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.359   0.039   0.338  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.405   0.699   1.481  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.665  -0.078   1.749  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.752   0.209   1.259  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.421  -1.141   2.559  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.075  -1.078   0.879  0.00  0.00           O+0
HETATM   43  H   UNK     0      -4.851  -1.812   6.276  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.741  -0.816   5.107  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.317  -2.443   5.507  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.197  -2.456   3.299  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.327  -3.453   4.470  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.691  -1.605   4.859  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.607  -0.545   3.819  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.149  -2.088   1.856  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.328  -3.486   3.872  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.724  -4.194   3.079  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.200  -3.275   0.879  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.574  -6.470   0.384  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.257  -4.896   0.845  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.038  -5.010  -0.468  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.715  -2.819   2.509  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.671  -4.508   2.956  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.771  -4.388   0.039  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.755  -5.792   0.376  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.829  -5.343   2.089  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.464  -6.295   1.472  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.947  -2.770   1.444  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.123  -3.502  -0.154  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.021  -2.183  -0.869  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.577  -0.699  -0.027  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.321  -1.535  -1.572  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.037   0.967  -1.662  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.046  -0.625  -4.255  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.707   0.446  -6.253  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.332   2.683  -5.639  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.652   2.223  -7.175  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.607   3.044  -6.470  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.377   4.297  -6.502  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.390   5.378  -3.838  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.977   4.062  -0.806  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.161   2.038  -0.565  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.657   0.952  -3.062  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.406   0.770  -2.819  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.246  -0.125  -0.453  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.635  -3.218  -3.403  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.616  -2.851  -4.836  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.399  -3.588  -3.423  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.023   1.408   0.494  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.820   1.861  -0.729  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.343  -0.325  -0.423  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.707   1.721   1.224  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.185   0.752   2.403  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1   46   47                                             
CONECT    3    4    2   48   49                                             
CONECT    4    5   41    3   50                                             
CONECT    5    4    6   51   52                                             
CONECT    6    9    5    7   53                                             
CONECT    7    6    8                                                       
CONECT    8    7   54   55   56                                             
CONECT    9    6   10   57   58                                             
CONECT   10    9   11   12   59                                             
CONECT   11   10   60   61   62                                             
CONECT   12   13   10   63   64                                             
CONECT   13   42   14   12   65                                             
CONECT   14   15   13   66   67                                             
CONECT   15   36   14   16   68                                             
CONECT   16   15   17                                                       
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   20   69                                                  
CONECT   20   19   21   70                                                  
CONECT   21   20   22   71   72                                             
CONECT   22   23   21   73   74                                             
CONECT   23   22   35   24                                                  
CONECT   24   25   23   75                                                  
CONECT   25   26   24                                                       
CONECT   26   35   25   27                                                  
CONECT   27   26   28   76                                                  
CONECT   28   27   29   77                                                  
CONECT   29   28   30   78   79                                             
CONECT   30   29   31   80                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   81   82   83                                             
CONECT   35   23   26                                                       
CONECT   36   37   15   84   85                                             
CONECT   37   38   36   86   42                                             
CONECT   38   39   37   87   88                                             
CONECT   39   41   38   40                                                  
CONECT   40   39                                                            
CONECT   41   39    4                                                       
CONECT   42   13   37                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   24                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  180    0
END

RDKit          3D

88 90  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₆N₂O₉

Average Mass

590.7140 Da

Monoisotopic Mass

590.32033 Da

IUPAC Name

(1R,5R,7R,9S,11R,13R)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl (2Z)-5-{2-[(1Z)-3-[(methoxycarbonyl)amino]prop-1-en-1-yl]-1,3-oxazol-4-yl}pent-2-enoate

Traditional Name

(1R,5R,7R,9S,11R,13R)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl (2Z)-5-{2-[(1Z)-3-[(methoxycarbonyl)amino]prop-1-en-1-yl]-1,3-oxazol-4-yl}pent-2-enoate

CAS Registry Number

Not Available

SMILES

[H]N(C(=O)OC([H])([H])[H])C([H])([H])C(\[H])=C(\[H])C1=NC(=C([H])O1)C([H])([H])C([H])([H])C(\[H])=C(\[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@]([H])(C1([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C2([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H46N2O9/c1-5-9-23-16-24(37-3)14-21(2)15-25-17-26(18-27(40-25)19-30(35)41-23)42-29(34)12-7-6-10-22-20-39-28(33-22)11-8-13-32-31(36)38-4/h7-8,11-12,20-21,23-27H,5-6,9-10,13-19H2,1-4H3,(H,32,36)/b11-8-,12-7-/t21-,23+,24+,25+,26+,27+/m0/s1

InChI Key

YRSJLYCTJWNTMF-NRBUTUAXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Candida albicans	JEOL database	Wright, A. E., et al, J. Nat. Prod. 70, 412 (2007)
Daedalopelta sp.	-	KNApSAcK

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
2,4-disubstituted 1,3-oxazole
Fatty acid ester
Dicarboxylic acid or derivatives
Oxane
Fatty acyl
Heteroaromatic compound
Methylcarbamate
Azole
Oxazole
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carbamic acid ester
Carboxylic acid ester
Lactone
Ether
Azacycle
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
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	4.63	ALOGPS
logP	4.07	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.07	ChemAxon
pKa (Strongest Basic)	0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	135.42 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	155.76 m³·mol⁻¹	ChemAxon
Polarizability	63.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

17214472

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16115403

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xiong MQ, Chen T, Wang YX, Zhu XL, Yang GF: Design and synthesis of potent inhibitors of bc1 complex based on natural product neopeltolide. Bioorg Med Chem Lett. 2020 Aug 15;30(16):127324. doi: 10.1016/j.bmcl.2020.127324. Epub 2020 Jun 8. [PubMed:32631529 ]
Yanagi S, Sugai T, Noguchi T, Kawakami M, Sasaki M, Niwa S, Sugimoto A, Fuwa H: Fluorescence-labeled neopeltolide derivatives for subcellular localization imaging. Org Biomol Chem. 2019 Jul 17;17(28):6771-6776. doi: 10.1039/c9ob01276a. [PubMed:31259993 ]
Li J, Preinfalk A, Maulide N: Diastereo- and Enantioselective Access to Stereotriads through a Flexible Coupling of Substituted Aldehydes and Alkenes. Angew Chem Int Ed Engl. 2019 Apr 23;58(18):5887-5890. doi: 10.1002/anie.201900801. Epub 2019 Mar 27. [PubMed:30919530 ]
Zhu XL, Zhang R, Wu QY, Song YJ, Wang YX, Yang JF, Yang GF: Natural Product Neopeltolide as a Cytochrome bc1 Complex Inhibitor: Mechanism of Action and Structural Modification. J Agric Food Chem. 2019 Mar 13;67(10):2774-2781. doi: 10.1021/acs.jafc.8b06195. Epub 2019 Mar 4. [PubMed:30794394 ]
Larsen EM, Chang CF, Sakata-Kato T, Arico JW, Lombardo VM, Wirth DF, Taylor RE: Conformation-guided analogue design identifies potential antimalarial compounds through inhibition of mitochondrial respiration. Org Biomol Chem. 2018 Aug 1;16(30):5403-5406. doi: 10.1039/c8ob01257a. [PubMed:30009295 ]
Fuwa H, Sato M: A Synthetic Analogue of Neopeltolide, 8,9-Dehydroneopeltolide, Is a Potent Anti-Austerity Agent against Starved Tumor Cells. Mar Drugs. 2017 Oct 20;15(10). pii: md15100320. doi: 10.3390/md15100320. [PubMed:29053565 ]
Fuwa H: Contemporary Strategies for the Synthesis of Tetrahydropyran Derivatives: Application to Total Synthesis of Neopeltolide, a Marine Macrolide Natural Product. Mar Drugs. 2016 Mar 25;14(4). pii: md14040065. doi: 10.3390/md14040065. [PubMed:27023567 ]
Hari TP, Wilke BI, Davey JA, Boddy CN: Diastereoseletive Transannular Oxa-Conjugate Addition Generates the 2,6-cis-Disubstituted Tetrahydropyran of Neopeltolide. J Org Chem. 2016 Jan 15;81(2):415-23. doi: 10.1021/acs.joc.5b02014. Epub 2015 Dec 29. [PubMed:26675500 ]
McDonald BR, Scheidt KA: Pyranone natural products as inspirations for catalytic reaction discovery and development. Acc Chem Res. 2015 Apr 21;48(4):1172-83. doi: 10.1021/ar5004576. Epub 2015 Mar 6. [PubMed:25742935 ]
Koh MJ, Khan RK, Torker S, Yu M, Mikus MS, Hoveyda AH: High-value alcohols and higher-oxidation-state compounds by catalytic Z-selective cross-metathesis. Nature. 2015 Jan 8;517(7533):181-6. doi: 10.1038/nature14061. [PubMed:25567284 ]
Bai Y, Dai M: Strategies and Methods for the Synthesis of Anticancer Natural Product Neopeltolide and its Analogs. Curr Org Chem. 2015;19(10):871-885. doi: 10.2174/1385272819666150119225149. [PubMed:27182194 ]
Fuwa H, Sato M, Sasaki M: Programmed cell death induced by (-)-8,9-dehydroneopeltolide in human promyelocytic leukemia HL-60 cells under energy stress conditions. Mar Drugs. 2014 Nov 20;12(11):5576-89. doi: 10.3390/md12115576. [PubMed:25419998 ]
Yu M, Schrock RR, Hoveyda AH: Catalyst-controlled stereoselective olefin metathesis as a principal strategy in multistep synthesis design: a concise route to (+)-neopeltolide. Angew Chem Int Ed Engl. 2015 Jan 2;54(1):215-20. doi: 10.1002/anie.201409120. Epub 2014 Nov 6. [PubMed:25377347 ]
Bai Y, Davis DC, Dai M: Synthesis of tetrahydropyran/tetrahydrofuran-containing macrolides by palladium-catalyzed alkoxycarbonylative macrolactonizations. Angew Chem Int Ed Engl. 2014 Jun 16;53(25):6519-22. doi: 10.1002/anie.201403006. Epub 2014 May 13. [PubMed:24825410 ]
Fuwa H, Noguchi T, Kawakami M, Sasaki M: Synthesis and biological evaluation of (+)-neopeltolide analogues: importance of the oxazole-containing side chain. Bioorg Med Chem Lett. 2014 Jun 1;24(11):2415-9. doi: 10.1016/j.bmcl.2014.04.031. Epub 2014 Apr 18. [PubMed:24792465 ]
Wright, A. E., et al. (2007). Wright, A. E., et al, J. Nat. Prod. 70, 412 (2007). J. Nat. Prod..

Showing NP-Card for neopeltolide (NP0032722)

MOL for NP0032722 (neopeltolide)

3D MOL for NP0032722 (neopeltolide)

3D SDF for NP0032722 (neopeltolide)

3D-SDF for NP0032722 (neopeltolide)

PDB for NP0032722 (neopeltolide)

3D PDB for NP0032722 (neopeltolide)

SMILES for NP0032722 (neopeltolide)

INCHI for NP0032722 (neopeltolide)

Structure for NP0032722 (neopeltolide)

3D Structure for NP0032722 (neopeltolide)