NP-MRD: Showing NP-Card for mesendanin F (NP0039679)

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Record Information

Version

2.0

Created at

2021-06-20 22:02:27 UTC

Updated at

2021-06-30 00:13:09 UTC

NP-MRD ID

NP0039679

Secondary Accession Numbers

None

Natural Product Identification

Common Name

mesendanin F

Provided By

JEOL Database JEOL Logo

Description

mesendanin F is found in Melia toosendan. mesendanin F was first documented in 2010 (Dong, S.-H., et al.). Based on a literature review very few articles have been published on Masendanin F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100023D          

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M  END

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    3.0413    4.9970   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4699    4.8429    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6683   -0.6421   -3.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6901   -1.0134   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256   -2.5990    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081   -1.2077    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416   -0.9080   -2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077   -1.3910   -3.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -2.4867   -2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 30  1  1
 21  7  1  0
 21 20  1  0
 10  9  2  0
 37 32  1  0
 37 38  1  0
 28 27  1  0
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  6  7  1  0
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 18 12  1  0
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 43  6  1  0
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 22 21  1  0
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  6 50  1  1
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 37 78  1  0
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 29 70  1  0
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 11 55  1  0
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 32 74  1  6
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 25 66  1  0
 25 67  1  0
 25 68  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
M  END


  Mrv1652306212100023D          

 86 90  0  0  0  0            999 V2000
   -0.9761   -5.3149    2.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -4.7200    1.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -3.5898    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933   -3.0832    1.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -3.0708   -0.2089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4358   -1.5251   -0.2218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8943   -1.0594    0.4954 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1898   -1.7034   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -1.1380    1.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   -1.8124    3.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -3.0074    3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -1.0768    4.3190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0213   -1.7744    5.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0322    4.5859   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    2.4639   -0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6261   -0.3742   -3.3553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1571   -1.2139   -2.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3157    0.9668   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0478    0.5964   -4.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6683   -0.6421   -3.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -0.6365   -4.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21  7  1  0  0  0  0
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  7  8  1  6  0  0  0
  2  1  1  0  0  0  0
 28 32  1  0  0  0  0
 30 73  1  0  0  0  0
 30 31  2  0  0  0  0
 13 17  2  0  0  0  0
 22 23  1  0  0  0  0
 43  6  1  0  0  0  0
 23 24  1  0  0  0  0
 43 27  1  0  0  0  0
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 32 33  1  0  0  0  0
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 22 21  1  0  0  0  0
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 12 13  1  0  0  0  0
 17 60  1  0  0  0  0
 15 59  1  0  0  0  0
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  6 50  1  1  0  0  0
 22 65  1  6  0  0  0
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 37 78  1  0  0  0  0
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 29 70  1  0  0  0  0
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 32 74  1  6  0  0  0
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 18 61  1  0  0  0  0
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 12 57  1  1  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
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  5 48  1  0  0  0  0
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  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 25 66  1  0  0  0  0
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 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039679

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)[C@]1(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@@]3(C4=C(C([H])([H])[H])[C@]([H])(C5=C([H])OC([H])=C5[H])C([H])([H])[C@@]4([H])O[C@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]12[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O11/c1-16-21(20-9-10-40-14-20)11-22-27(16)33(7)23(12-26(38)39-8)32(6)25(42-18(3)36)13-24(41-17(2)35)31(5,15-34)29(32)28(30(33)44-22)43-19(4)37/h9-10,14-15,21-25,28-30H,11-13H2,1-8H3/t21-,22-,23-,24-,25+,28-,29+,30-,31-,32+,33-/m1/s1

> <INCHI_KEY>
YHVAPIFWEZTPFV-ACSGSXRBSA-N

> <FORMULA>
C33H42O11

> <MOLECULAR_WEIGHT>
614.688

> <EXACT_MASS>
614.272712172

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.980617456941246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S,2R,3R,4S,5R,7S,8R,9R,10R,13R,15R)-2,5,7-tris(acetyloxy)-4-formyl-13-(furan-3-yl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadec-11-en-9-yl]acetate

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
1.7792987823333344

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8594593493106713

> <JCHEM_POLAR_SURFACE_AREA>
144.64000000000001

> <JCHEM_REFRACTIVITY>
153.0871

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1S,2R,3R,4S,5R,7S,8R,9R,10R,13R,15R)-2,5,7-tris(acetyloxy)-4-formyl-13-(furan-3-yl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadec-11-en-9-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
   -0.9761   -5.3149    2.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -4.7200    1.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3911   -2.0710    4.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6079    2.1339   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987    1.5432   -3.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1571   -1.2139   -2.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0989   -1.0298   -1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8919   -1.6807    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146   -3.0378   -1.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7543   -4.6699    3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4530   -6.2648    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -3.5839   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1739   -2.7228    3.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -3.7412    3.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -0.9453    4.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594   -1.8507    4.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -3.1353    6.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -2.2994    7.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    0.9900    3.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    0.7992    4.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -0.1721    2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    0.7702    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566    0.8068   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413    4.9970   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578    5.0156   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    4.8429    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7698    3.1931   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033    1.6688   -4.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280    1.4824   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6669    2.0635   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3673    3.1697   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -0.6421   -3.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -0.6365   -4.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -2.2585   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6901   -1.0134   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256   -2.5990    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081   -1.2077    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416   -0.9080   -2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077   -1.3910   -3.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -2.4867   -2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21  7  1  0
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 10  9  2  0
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 28 32  1  0
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 35 77  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.976  -5.315   2.679  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.496  -4.720   1.472  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.157  -3.590   1.103  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.093  -3.083   1.709  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.610  -3.071  -0.209  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.436  -1.525  -0.222  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.894  -1.059   0.495  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.190  -1.703  -0.023  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.739  -1.138   1.988  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.268  -1.812   3.020  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.155  -3.007   3.036  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.978  -1.077   4.319  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.021  -1.774   5.188  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.391  -2.071   4.925  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.876  -2.720   6.035  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.904  -2.848   6.970  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.213  -2.275   6.456  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.529   0.313   3.819  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.053   0.041   2.443  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.174   1.049   1.463  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.062   0.484   0.456  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.790   1.123  -0.917  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.865   2.558  -0.781  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.115   3.098  -0.773  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.032   4.586  -0.632  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.155   2.464  -0.878  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.611   0.718  -1.459  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.114   1.581  -2.678  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.151   1.575  -3.880  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.289   3.044  -2.234  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.970   4.019  -2.909  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.537   1.137  -3.118  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.485   1.508  -2.085  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.776   1.691  -2.479  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.608   2.134  -1.315  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.199   1.543  -3.615  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.626  -0.374  -3.355  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.157  -1.214  -2.155  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.099  -1.030  -1.076  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.008  -2.023  -0.869  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.892  -1.681   0.291  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.115  -3.038  -1.541  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.708  -0.856  -1.650  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.285  -1.428  -2.695  0.00  0.00           C+0
HETATM   45  H   UNK     0      -0.754  -4.670   3.532  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.050  -5.519   2.613  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.453  -6.265   2.818  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.325  -3.584  -0.445  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.323  -3.413  -0.962  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.252  -1.136   0.401  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.164  -2.794  -0.008  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.428  -1.395  -1.042  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.050  -1.406   0.590  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.191  -3.513   2.070  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.174  -2.723   3.316  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.792  -3.741   3.763  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.912  -0.945   4.881  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.959  -1.851   4.032  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.839  -3.135   6.299  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.083  -2.299   7.098  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.390   0.990   3.740  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.197   0.799   4.479  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.126  -0.172   2.485  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.071   0.770   0.785  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.557   0.807  -1.630  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.041   4.997  -0.538  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.558   5.016  -1.518  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.470   4.843   0.269  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.316   0.967  -0.650  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.848   1.925  -3.599  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.505   2.248  -4.671  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.048   0.596  -4.345  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.770   3.193  -1.250  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.803   1.669  -4.041  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.428   1.482  -0.456  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.667   2.063  -1.579  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.367   3.170  -1.064  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.668  -0.642  -3.568  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.053  -0.637  -4.250  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.161  -2.259  -2.488  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.690  -1.013  -0.041  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.326  -2.599   0.697  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.308  -1.208   1.085  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.242  -0.908  -2.717  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.108  -1.391  -3.713  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.494  -2.487  -2.515  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    6    3   48   49                                             
CONECT    6    7    5   43   50                                             
CONECT    7   21    6    9    8                                             
CONECT    8    7   51   52   53                                             
CONECT    9   10   19    7                                                  
CONECT   10    9   12   11                                                  
CONECT   11   10   54   55   56                                             
CONECT   12   18   10   13   57                                             
CONECT   13   14   17   12                                                  
CONECT   14   15   13   58                                                  
CONECT   15   16   14   59                                                  
CONECT   16   17   15                                                       
CONECT   17   16   13   60                                                  
CONECT   18   19   12   61   62                                             
CONECT   19    9   18   20   63                                             
CONECT   20   21   19                                                       
CONECT   21    7   20   22   64                                             
CONECT   22   23   27   21   65                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   66   67   68                                             
CONECT   26   24                                                            
CONECT   27   28   69   43   22                                             
CONECT   28   30   27   29   32                                             
CONECT   29   28   70   71   72                                             
CONECT   30   28   73   31                                                  
CONECT   31   30                                                            
CONECT   32   37   28   33   74                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   75   76   77                                             
CONECT   36   34                                                            
CONECT   37   32   38   78   79                                             
CONECT   38   37   43   39   80                                             
CONECT   39   40   38                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   81   82   83                                             
CONECT   42   40                                                            
CONECT   43   38   44    6   27                                             
CONECT   44   43   84   85   86                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   32                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   41                                                            
CONECT   84   44                                                            
CONECT   85   44                                                            
CONECT   86   44                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  180    0
END

RDKit          3D

86 90  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₂O₁₁

Average Mass

614.6880 Da

Monoisotopic Mass

614.27271 Da

IUPAC Name

methyl 2-[(1S,2R,3R,4S,5R,7S,8R,9R,10R,13R,15R)-2,5,7-tris(acetyloxy)-4-formyl-13-(furan-3-yl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadec-11-en-9-yl]acetate

Traditional Name

methyl [(1S,2R,3R,4S,5R,7S,8R,9R,10R,13R,15R)-2,5,7-tris(acetyloxy)-4-formyl-13-(furan-3-yl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadec-11-en-9-yl]acetate

CAS Registry Number

Not Available

SMILES

[H]C(=O)[C@]1(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@@]3(C4=C(C([H])([H])[H])[C@]([H])(C5=C([H])OC([H])=C5[H])C([H])([H])[C@@]4([H])O[C@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]12[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H42O11/c1-16-21(20-9-10-40-14-20)11-22-27(16)33(7)23(12-26(38)39-8)32(6)25(42-18(3)36)13-24(41-17(2)35)31(5,15-34)29(32)28(30(33)44-22)43-19(4)37/h9-10,14-15,21-25,28-30H,11-13H2,1-8H3/t21-,22-,23-,24-,25+,28-,29+,30-,31-,32+,33-/m1/s1

InChI Key

YHVAPIFWEZTPFV-ACSGSXRBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Melia azedarach var. toosendan	JEOL database	Dong, S.-H., et al, J. Nat. Prod. 73, 1344 (2010)

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	3.56	ALOGPS
logP	1.78	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	144.64 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	153.09 m³·mol⁻¹	ChemAxon
Polarizability	62.98 Å³	ChemAxon
Number of Rings	5	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46919006

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dong, S.-H., et al. (2010). Dong, S.-H., et al, J. Nat. Prod. 73, 1344 (2010). J. Nat. Prod..

Showing NP-Card for mesendanin F (NP0039679)

MOL for NP0039679 (mesendanin F)

3D MOL for NP0039679 (mesendanin F)

3D SDF for NP0039679 (mesendanin F)

3D-SDF for NP0039679 (mesendanin F)

PDB for NP0039679 (mesendanin F)

3D PDB for NP0039679 (mesendanin F)

SMILES for NP0039679 (mesendanin F)

INCHI for NP0039679 (mesendanin F)

Structure for NP0039679 (mesendanin F)

3D Structure for NP0039679 (mesendanin F)