NP-MRD: Showing NP-Card for Oscillatoxin G (NP0019952)

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Record Information

Version

2.0

Created at

2021-01-06 05:27:58 UTC

Updated at

2021-07-15 17:32:21 UTC

NP-MRD ID

NP0019952

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oscillatoxin G

Provided By

NPAtlas

Description

Oscillatoxin G is found in Moorea producens. Based on a literature review very few articles have been published on Oscillatoxin G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107503D          

 87 90  0  0  0  0            999 V2000
   -6.3575   -0.4758   -2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9006    0.6620   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1733    0.8627   -0.5351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8265    1.4487   -1.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9961    0.5492   -1.8362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3772   -0.6297   -1.1980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2004   -1.6619   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -0.2503   -0.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8228   -1.4680    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617   -1.9252    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -1.3228   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -1.7629   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1834    0.2824    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    1.2899    0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
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    2.4339   -3.0544   -2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347   -3.9241   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -4.7346   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -4.8172    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -4.4464   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -1.5594    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -2.7487    3.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -3.3115    2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671   -4.9121    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -3.4344    2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -4.0248    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -0.8880   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    0.9281   -3.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    0.5050   -3.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -0.7714   -3.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120    1.1887   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    0.9786    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    2.3383   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    1.9687    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418    3.5558   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9693    5.7141    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6706    4.4025    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3370    2.0537    2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  1
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 11 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 33  8  1  0
 41 35  1  0
 27 10  1  0
 22 17  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  1
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  6
  7 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  1
 13 56  1  0
 17 57  1  1
 18 58  1  0
 18 59  1  0
 22 60  1  1
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
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 25 67  1  0
 26 68  1  0
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 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  6
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  6
 34 81  1  0
 34 82  1  0
 34 83  1  0
 36 84  1  0
 38 85  1  0
 39 86  1  0
 40 87  1  0
M  END


  Mrv1652307042107503D          

 87 90  0  0  0  0            999 V2000
   -6.3575   -0.4758   -2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9006    0.6620   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1733    0.8627   -0.5351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8265    1.4487   -1.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9961    0.5492   -1.8362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3772   -0.6297   -1.1980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2004   -1.6619   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -0.2503   -0.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8228   -1.4680    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617   -1.9252    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -1.3228   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -1.7629   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003   -1.0867   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834    0.2824    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    1.2899    0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487    0.6266    0.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    1.9367    0.5353 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0617    2.3977   -0.4093 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2974    2.2385    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705    2.4025   -0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979    1.8558    1.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496    2.1505    1.8778 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8987   -3.0850    1.2330 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5673   -2.6272    2.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091   -3.9106    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -0.3116   -1.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8269    0.4217   -2.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    0.2894   -3.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7187    5.4309    1.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5356    2.3900    1.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8694    1.4595    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4423   -0.3677    1.3320 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0112   -1.0469   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6234   -1.2029   -2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0211   -0.2816   -3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7295   -1.7682   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190    2.6164    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4339   -3.0544   -2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347   -3.9241   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -4.7346   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -4.8172    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8605   -1.5594    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4186   -3.3115    2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671   -4.9121    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -3.4344    2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -4.0248    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -0.8880   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7857    0.5050   -3.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -0.7714   -3.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6418    3.5558   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3370    2.0537    2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 33 34  1  0  0  0  0
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 35 36  2  0  0  0  0
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 37 39  2  0  0  0  0
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 41 42  1  0  0  0  0
 33  8  1  0  0  0  0
 41 35  1  0  0  0  0
 27 10  1  0  0  0  0
 22 17  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  3 46  1  1  0  0  0
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  8 55  1  1  0  0  0
 13 56  1  0  0  0  0
 17 57  1  1  0  0  0
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 22 60  1  1  0  0  0
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 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
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 29 75  1  0  0  0  0
 30 76  1  6  0  0  0
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 34 83  1  0  0  0  0
 36 84  1  0  0  0  0
 38 85  1  0  0  0  0
 39 86  1  0  0  0  0
 40 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019952

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(Br)C(=C1[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC2=C(\C(=C(\[H])C(=O)O[C@]3([H])C([H])([H])C(=O)O[C@]3([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H45BrO8/c1-17(9-12-25(38-7)23-13-21(35)10-11-24(23)34)30-19(3)31(39-8)29-22(18(2)16-33(5,6)32(29)42-30)14-27(36)41-26-15-28(37)40-20(26)4/h10-11,13-14,17-20,25-26,30-31,35H,9,12,15-16H2,1-8H3/b22-14-/t17-,18+,19+,20+,25-,26+,30+,31+/m0/s1

> <INCHI_KEY>
SXZAPDMYMYDYSU-FJLWJIJPSA-N

> <FORMULA>
C33H45BrO8

> <MOLECULAR_WEIGHT>
649.619

> <EXACT_MASS>
648.229781

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
67.13188624782254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-methyl-5-oxooxolan-3-yl 2-[(2R,3R,4R,5Z,6R)-2-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-4-methoxy-3,6,8,8-tetramethyl-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-5-ylidene]acetate

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
6.214327436666665

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.918099660662257

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8097048451340023

> <JCHEM_POLAR_SURFACE_AREA>
100.52000000000001

> <JCHEM_REFRACTIVITY>
163.99599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-methyl-5-oxooxolan-3-yl [(2R,3R,4R,5Z,6R)-2-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-4-methoxy-3,6,8,8-tetramethyl-3,4,6,7-tetrahydro-2H-1-benzopyran-5-ylidene]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.357  -0.476  -2.142  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.901   0.662  -1.664  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.173   0.863  -0.535  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.826   1.449  -1.012  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.996   0.549  -1.836  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.377  -0.630  -1.198  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.200  -1.662  -0.557  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.291  -0.250  -0.187  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.823  -1.468   0.348  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.462  -1.925   0.375  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.392  -1.323  -0.396  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.755  -1.763  -0.253  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.800  -1.087  -0.046  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.183   0.282   0.145  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.443   1.290   0.166  0.00  0.00           O+0
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HETATM   17  C   UNK     0       5.993   1.937   0.535  0.00  0.00           C+0
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HETATM   85  H   UNK     0      -4.969   5.714   0.434  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.671   4.402   2.525  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.337   2.054   2.584  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   35   46                                             
CONECT    4    3    5   47   48                                             
CONECT    5    4    6   49   50                                             
CONECT    6    5    7    8   51                                             
CONECT    7    6   52   53   54                                             
CONECT    8    6    9   33   55                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14   56                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22   57                                             
CONECT   18   17   19   58   59                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   17   60                                             
CONECT   23   22   61   62   63                                             
CONECT   24   12   25   26   64                                             
CONECT   25   24   65   66   67                                             
CONECT   26   24   27   68   69                                             
CONECT   27   26   28   29   10                                             
CONECT   28   27   70   71   72                                             
CONECT   29   27   73   74   75                                             
CONECT   30   11   31   33   76                                             
CONECT   31   30   32                                                       
CONECT   32   31   77   78   79                                             
CONECT   33   30   34    8   80                                             
CONECT   34   33   81   82   83                                             
CONECT   35    3   36   41                                                  
CONECT   36   35   37   84                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   85                                                       
CONECT   39   37   40   86                                                  
CONECT   40   39   41   87                                                  
CONECT   41   40   42   35                                                  
CONECT   42   41                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56   13                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   36                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
   -6.3575   -0.4758   -2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9006    0.6620   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1733    0.8627   -0.5351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8265    1.4487   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961    0.5492   -1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -0.6297   -1.1980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2004   -1.6619   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -0.2503   -0.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8228   -1.4680    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617   -1.9252    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -1.3228   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -1.7629   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003   -1.0867   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834    0.2824    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    1.2899    0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487    0.6266    0.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    1.9367    0.5353 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0617    2.3977   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2974    2.2385    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705    2.4025   -0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979    1.8558    1.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496    2.1505    1.8778 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9737    1.4346    2.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -3.2995   -0.3064 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9933   -3.7789   -1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -3.9757    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -3.0850    1.2330 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5673   -2.6272    2.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091   -3.9106    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -0.3116   -1.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8269    0.4217   -2.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    0.2894   -3.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    0.5674   -0.7804 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3170    1.5160    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8477    1.8625    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4409    3.1735    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1072    4.0991    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187    5.4309    1.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1362    3.7045    1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5356    2.3900    1.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8694    1.4595    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4423   -0.3677    1.3320 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0112   -1.0469   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0211   -0.2816   -3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9920   -0.0333    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5866   -2.6343   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7295   -1.7682   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190    2.6164    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0287    1.8425   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    3.5054   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5681    3.2505    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493    1.9558    3.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2606    0.3847    3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    1.5776    2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -3.5802    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -3.0544   -2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347   -3.9241   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -4.7346   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -4.8172    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -4.4464   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -1.5594    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -2.7487    3.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -3.3115    2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671   -4.9121    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -3.4344    2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -4.0248    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -0.8880   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    0.9281   -3.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    0.5050   -3.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -0.7714   -3.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120    1.1887   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    0.9786    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    2.3383   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    1.9687    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418    3.5558   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9693    5.7141    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6706    4.4025    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3370    2.0537    2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  1 43  1  0
  1 44  1  0
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 36 84  1  0
 38 85  1  0
 39 86  1  0
 40 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3R)-2-Methyl-5-oxooxolan-3-yl 2-[(2R,3R,4R,6R)-2-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-4-methoxy-3,6,8,8-tetramethyl-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-5-ylidene]acetic acid	Generator

Chemical Formula

C₃₃H₄₅BrO₈

Average Mass

649.6190 Da

Monoisotopic Mass

648.22978 Da

IUPAC Name

(2R,3R)-2-methyl-5-oxooxolan-3-yl 2-[(2R,3R,4R,5Z,6R)-2-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-4-methoxy-3,6,8,8-tetramethyl-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-5-ylidene]acetate

Traditional Name

(2R,3R)-2-methyl-5-oxooxolan-3-yl [(2R,3R,4R,5Z,6R)-2-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-4-methoxy-3,6,8,8-tetramethyl-3,4,6,7-tetrahydro-2H-1-benzopyran-5-ylidene]acetate

CAS Registry Number

Not Available

SMILES

CO[C@@H](CC[C@H](C)[C@H]1OC2=C([C@H](OC)[C@@H]1C)C(=CC(=O)O[C@@H]1CC(=O)O[C@@H]1C)[C@H](C)CC2(C)C)C1=C(Br)C=CC(O)=C1

InChI Identifier

InChI=1S/C33H45BrO8/c1-17(9-12-25(38-7)23-13-21(35)10-11-24(23)34)30-19(3)31(39-8)29-22(18(2)16-33(5,6)32(29)42-30)14-27(36)41-26-15-28(37)40-20(26)4/h10-11,13-14,17-20,25-26,30-31,35H,9,12,15-16H2,1-8H3/t17-,18+,19+,20+,25-,26+,30+,31+/m0/s1

InChI Key

SXZAPDMYMYDYSU-FJLWJIJPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Moorea producens	NPAtlas	31234410

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	6.21	ALOGPS
logP	6.21	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	100.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	164 m³·mol⁻¹	ChemAxon
Polarizability	67.13 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA028820

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

146684845

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Oscillatoxin G (NP0019952)

MOL for NP0019952 (Oscillatoxin G)

3D MOL for NP0019952 (Oscillatoxin G)

3D SDF for NP0019952 (Oscillatoxin G)

3D-SDF for NP0019952 (Oscillatoxin G)

PDB for NP0019952 (Oscillatoxin G)

3D PDB for NP0019952 (Oscillatoxin G)

SMILES for NP0019952 (Oscillatoxin G)

INCHI for NP0019952 (Oscillatoxin G)

Structure for NP0019952 (Oscillatoxin G)

3D Structure for NP0019952 (Oscillatoxin G)