NP-MRD: Showing NP-Card for Gelomulide F (NP0027245)

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Record Information

Version

1.0

Created at

2021-06-19 18:55:33 UTC

Updated at

2021-06-29 23:53:15 UTC

NP-MRD ID

NP0027245

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gelomulide F

Provided By

JEOL Database JEOL Logo

Description

Gelomulide F is found in Gelonium multiflorum A. and Suregada multiflora. It was first documented in 2004 (Choudhary, M. I., et al.). Based on a literature review very few articles have been published on Gelomulide F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120553D          

 56 60  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192120553D          

 56 60  0  0  0  0            999 V2000
   -4.5168    0.5301   -3.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955    0.4775   -1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3502    4.0812    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    3.1179   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    3.1587   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328    4.4276   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    0.9363   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    1.1807   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    0.3649    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707   -1.2339   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -0.6709   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -3.4077   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -6.0858   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234   -7.1782   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   -7.0022    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -2.8154    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -2.1363    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -3.1815   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -1.2261   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    0.7360    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.7659    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -0.7385    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  6  0  0  0
 27 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 19 20  1  0  0  0  0
 14 15  1  0  0  0  0
 21 22  2  0  0  0  0
 26 15  1  0  0  0  0
  9 10  1  1  0  0  0
  9 12  1  0  0  0  0
 26 53  1  6  0  0  0
 27  5  1  0  0  0  0
  9 11  1  0  0  0  0
 26 25  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 24 50  1  1  0  0  0
 24 25  1  0  0  0  0
 27 28  1  1  0  0  0
 24 18  1  0  0  0  0
 12 41  1  6  0  0  0
 27 12  1  0  0  0  0
 17 46  1  6  0  0  0
  7  8  2  0  0  0  0
  6  7  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  4  2  1  0  0  0  0
  7  9  1  0  0  0  0
  2  3  2  0  0  0  0
 18 19  2  0  0  0  0
  2  1  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  5 32  1  1  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027245

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C(=O)O[C@]1([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]34O[C@]3([H])C3=C(C(=O)O[C@]3([H])C([H])([H])[C@@]4([H])[C@]12C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O6/c1-10-17-12(27-19(10)25)8-14-21(5)13(6-7-22(14)18(17)28-22)20(3,4)15(24)9-16(21)26-11(2)23/h12-14,16,18H,6-9H2,1-5H3/t12-,13-,14+,16-,18-,21-,22+/m1/s1

> <INCHI_KEY>
LFDBTGJYHYPDTA-QUNGKSBOSA-N

> <FORMULA>
C22H28O6

> <MOLECULAR_WEIGHT>
388.46

> <EXACT_MASS>
388.188588622

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.092620020892056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,8R,10S,11R,12R,16S)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadec-4-en-12-yl acetate

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.6858724803333325

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.053372961937107

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.081049294438115

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2593554822838655

> <JCHEM_POLAR_SURFACE_AREA>
82.2

> <JCHEM_REFRACTIVITY>
98.6296

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,8R,10S,11R,12R,16S)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadec-4-en-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 60  0  0  0  0  0  0  0  0999 V2000
   -4.5168    0.5301   -3.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955    0.4775   -1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    0.3495   -0.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    0.5891   -1.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    0.5754   -0.0950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7260    1.9885    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    2.9257   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    4.0216   -0.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    2.5274   -0.3098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3816    2.9872    0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494    3.3489   -1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    0.9994   -0.6473 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2974    0.4775   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -0.8490   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261   -1.8747   -0.8474 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5551   -3.0074   -1.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -3.2666   -0.3636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0971   -4.0549    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653   -5.3722    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -6.4649    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -5.6317    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -6.7242    1.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -4.4619    1.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093   -3.3898    0.9288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9580   -2.5266   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -1.4024   -0.7110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1482   -0.0022    0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8490   -0.2003    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869    0.4464   -3.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582    1.4842   -3.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -0.3042   -3.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -0.0669    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    2.0293    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7409    2.3661    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    2.6948    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    2.6167    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    4.0812    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    3.1179   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    3.1587   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328    4.4276   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    0.9363   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    1.1807   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    0.3649    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707   -1.2339   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -0.6709   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -3.4077   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -6.0858   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234   -7.1782   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   -7.0022    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -2.8154    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -2.1363    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -3.1815   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -1.2261   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    0.7360    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.7659    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -0.7385    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0
 21 23  1  0
 23 24  1  0
 15 17  1  0
 15 16  1  6
 27 26  1  0
 12 13  1  0
 13 14  1  0
 19 20  1  0
 14 15  1  0
 21 22  2  0
 26 15  1  0
  9 10  1  1
  9 12  1  0
 26 53  1  6
 27  5  1  0
  9 11  1  0
 26 25  1  0
 17 16  1  0
 17 18  1  0
 24 50  1  1
 24 25  1  0
 27 28  1  1
 24 18  1  0
 12 41  1  6
 27 12  1  0
 17 46  1  6
  7  8  2  0
  6  7  1  0
  5  4  1  0
  6  5  1  0
  4  2  1  0
  7  9  1  0
  2  3  2  0
 18 19  2  0
  2  1  1  0
  6 33  1  0
  6 34  1  0
  5 32  1  1
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 25 51  1  0
 25 52  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
  1 29  1  0
  1 30  1  0
  1 31  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      -4.517   0.530  -3.249  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.295   0.478  -1.769  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.181   0.350  -0.937  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.966   0.589  -1.492  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.595   0.575  -0.095  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.726   1.988   0.461  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.772   2.926  -0.234  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.175   4.022  -0.631  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.291   2.527  -0.310  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.382   2.987   0.994  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.349   3.349  -1.462  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.146   0.999  -0.647  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.297   0.478  -0.507  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.461  -0.849  -1.231  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.426  -1.875  -0.847  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.555  -3.007  -1.736  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.848  -3.267  -0.364  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.097  -4.055   0.408  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.165  -5.372   0.599  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.743  -6.465   0.191  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.468  -5.632   1.226  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.875  -6.724   1.576  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.160  -4.462   1.325  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.309  -3.390   0.929  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.958  -2.527  -0.155  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.032  -1.402  -0.711  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.148  -0.002   0.047  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.849  -0.200   1.550  0.00  0.00           C+0
HETATM   29  H   UNK     0      -5.587   0.446  -3.458  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.158   1.484  -3.643  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.000  -0.304  -3.730  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.289  -0.067   0.459  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.540   2.029   1.538  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.741   2.366   0.290  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.435   2.695   1.040  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.121   2.617   1.888  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.350   4.081   1.078  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.124   3.118  -2.423  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.423   3.159  -1.557  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.233   4.428  -1.301  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.385   0.936  -1.721  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.017   1.181  -0.938  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.576   0.365   0.546  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.471  -1.234  -1.041  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.396  -0.671  -2.312  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.891  -3.408  -0.095  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.611  -6.086  -0.358  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.223  -7.178  -0.456  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.113  -7.002   1.071  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.076  -2.815   1.827  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.914  -2.136   0.205  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.239  -3.182  -0.994  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.370  -1.226  -1.742  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.752   0.736   2.094  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.072  -0.766   1.720  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.665  -0.739   2.044  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   27    4    6   32                                             
CONECT    6    7    5   33   34                                             
CONECT    7    8    6    9                                                  
CONECT    8    7                                                            
CONECT    9   10   12   11    7                                             
CONECT   10    9   35   36   37                                             
CONECT   11    9   38   39   40                                             
CONECT   12   13    9   41   27                                             
CONECT   13   12   14   42   43                                             
CONECT   14   13   15   44   45                                             
CONECT   15   17   16   14   26                                             
CONECT   16   15   17                                                       
CONECT   17   15   16   18   46                                             
CONECT   18   17   24   19                                                  
CONECT   19   21   20   18                                                  
CONECT   20   19   47   48   49                                             
CONECT   21   19   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   50   25   18                                             
CONECT   25   26   24   51   52                                             
CONECT   26   27   15   53   25                                             
CONECT   27   26    5   28   12                                             
CONECT   28   27   54   55   56                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   17                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   28                                                            
CONECT   55   28                                                            
CONECT   56   28                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

RDKit          3D

56 60  0  0  0  0  0  0  0  0999 V2000
   -4.5168    0.5301   -3.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955    0.4775   -1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    0.3495   -0.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    0.5891   -1.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    0.5754   -0.0950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7260    1.9885    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    2.9257   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    4.0216   -0.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    2.5274   -0.3098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3816    2.9872    0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494    3.3489   -1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    0.9994   -0.6473 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2974    0.4775   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -0.8490   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261   -1.8747   -0.8474 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5551   -3.0074   -1.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -3.2666   -0.3636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0971   -4.0549    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653   -5.3722    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -6.4649    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -5.6317    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -6.7242    1.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -4.4619    1.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093   -3.3898    0.9288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9580   -2.5266   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -1.4024   -0.7110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1482   -0.0022    0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8490   -0.2003    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869    0.4464   -3.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582    1.4842   -3.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -0.3042   -3.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -0.0669    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    2.0293    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7409    2.3661    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    2.6948    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    2.6167    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    4.0812    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    3.1179   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    3.1587   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328    4.4276   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    0.9363   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    1.1807   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    0.3649    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707   -1.2339   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -0.6709   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -3.4077   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -6.0858   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234   -7.1782   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   -7.0022    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -2.8154    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -2.1363    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -3.1815   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -1.2261   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    0.7360    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.7659    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -0.7385    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0
 21 23  1  0
 23 24  1  0
 15 17  1  0
 15 16  1  6
 27 26  1  0
 12 13  1  0
 13 14  1  0
 19 20  1  0
 14 15  1  0
 21 22  2  0
 26 15  1  0
  9 10  1  1
  9 12  1  0
 26 53  1  6
 27  5  1  0
  9 11  1  0
 26 25  1  0
 17 16  1  0
 17 18  1  0
 24 50  1  1
 24 25  1  0
 27 28  1  1
 24 18  1  0
 12 41  1  6
 27 12  1  0
 17 46  1  6
  7  8  2  0
  6  7  1  0
  5  4  1  0
  6  5  1  0
  4  2  1  0
  7  9  1  0
  2  3  2  0
 18 19  2  0
  2  1  1  0
  6 33  1  0
  6 34  1  0
  5 32  1  1
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 25 51  1  0
 25 52  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₆

Average Mass

388.4600 Da

Monoisotopic Mass

388.18859 Da

IUPAC Name

(1S,3R,8R,10S,11R,12R,16S)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadec-4-en-12-yl acetate

Traditional Name

(1S,3R,8R,10S,11R,12R,16S)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadec-4-en-12-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C(=O)O[C@]1([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]34O[C@]3([H])C3=C(C(=O)O[C@]3([H])C([H])([H])[C@@]4([H])[C@]12C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H28O6/c1-10-17-12(27-19(10)25)8-14-21(5)13(6-7-22(14)18(17)28-22)20(3,4)15(24)9-16(21)26-11(2)23/h12-14,16,18H,6-9H2,1-5H3/t12-,13-,14+,16-,18-,21-,22+/m1/s1

InChI Key

LFDBTGJYHYPDTA-QUNGKSBOSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gelonium multiflorum A.	Plant	KNApSAcK
Suregada multiflora	JEOL database	Choudhary, M. I., et al, Tetrahedron 60, 7933 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Oxepane
Dicarboxylic acid or derivatives
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.36	ALOGPS
logP	2.69	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.08	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	82.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	98.63 m³·mol⁻¹	ChemAxon
Polarizability	41.09 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

14286068

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Choudhary, M. I., et al. (2004). Choudhary, M. I., et al, Tetrahedron 60, 7933 (2004). Tetrahedron.

Showing NP-Card for Gelomulide F (NP0027245)

MOL for NP0027245 (Gelomulide F)

3D MOL for NP0027245 (Gelomulide F)

3D SDF for NP0027245 (Gelomulide F)

3D-SDF for NP0027245 (Gelomulide F)

PDB for NP0027245 (Gelomulide F)

3D PDB for NP0027245 (Gelomulide F)

SMILES for NP0027245 (Gelomulide F)

INCHI for NP0027245 (Gelomulide F)

Structure for NP0027245 (Gelomulide F)

3D Structure for NP0027245 (Gelomulide F)