NP-MRD: Showing NP-Card for Operculin VII (NP0045798)

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Record Information

Version

2.0

Created at

2022-03-17 19:42:11 UTC

Updated at

2022-03-17 19:42:11 UTC

NP-MRD ID

NP0045798

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Operculin VII

Description

Operculin VII is found in Operculina macrocarpa.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241212252D          

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    1.9811   -5.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -4.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -6.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -8.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -9.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -8.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -7.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6585   -5.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3730   -5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5865   -6.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1740   -7.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771   -7.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626   -7.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6585   -4.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5925    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5925   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636   -0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780    1.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3070    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3070   -0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23  8  1  0  0  0  0
 25 30  1  0  0  0  0
 26 51  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 34 32  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 39 37  1  0  0  0  0
 36 37  1  0  0  0  0
 39 38  1  0  0  0  0
 38 40  1  0  0  0  0
 43 41  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 50  1  0  0  0  0
 45 51  1  0  0  0  0
 46 52  1  0  0  0  0
 47 53  1  0  0  0  0
 48 54  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 56 57  1  0  0  0  0
 56 62  1  0  0  0  0
 57 58  1  0  0  0  0
 57 63  1  0  0  0  0
 59 60  1  0  0  0  0
 54 58  1  0  0  0  0
 64 65  1  0  0  0  0
 64 59  1  0  0  0  0
 58 59  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 80  1  0  0  0  0
 65 69  1  0  0  0  0
 73 69  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 74 81  2  0  0  0  0
 74 53  1  0  0  0  0
 82 83  1  0  0  0  0
 82 87  1  0  0  0  0
 82 89  1  0  0  0  0
 83 84  1  0  0  0  0
 83 90  1  0  0  0  0
 84 85  1  0  0  0  0
 84 91  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 92  1  0  0  0  0
 85 93  1  0  0  0  0
 24 93  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045798

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(O)C(O)C(C)OC4OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(C)C(OC2OC(C)C(OC(=O)CCCCCCCCC)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C68H120O25/c1-8-11-14-16-18-19-23-27-33-38-48(72)89-63-62(93-65-54(78)51(75)50(74)45(39-69)86-65)59(91-64-55(79)53(77)57(41(5)82-64)87-46(70)36-31-26-21-17-15-12-9-2)43(7)84-68(63)90-58-42(6)83-67-61(56(58)80)88-47(71)37-32-28-24-20-22-25-30-35-44(34-29-13-10-3)85-66-60(92-67)52(76)49(73)40(4)81-66/h40-45,49-69,73-80H,8-39H2,1-7H3

> <INCHI_KEY>
SNOPFOASRYQPCY-UHFFFAOYSA-N

> <FORMULA>
C68H120O25

> <MOLECULAR_WEIGHT>
1337.6654

> <EXACT_MASS>
1336.81186939

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
150.61308157977967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[5-(decanoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
10.264218168333334

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.295912570390803

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.84179386963754

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612479405917793

> <JCHEM_POLAR_SURFACE_AREA>
353.27

> <JCHEM_REFRACTIVITY>
332.32539999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[5-(decanoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.090   3.520   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.424   2.750   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.424   1.210   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.090   0.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.756   1.210   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.756   2.750   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.090   5.060   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.305  -1.045   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.090  -1.100   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.577   0.440   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.577   3.520   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.911   2.750   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.245   3.520   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.578   2.750   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.912   3.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.246   2.750   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.579   3.520   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.911   1.210   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.913   2.750   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.247   3.520   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.580   2.750   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.914   3.520   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.305  -2.585   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.639  -3.355   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.639  -4.895   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.305  -5.665   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.971  -4.895   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.971  -3.355   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.638  -2.585   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.972  -5.665   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -12.306  -4.895   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.640  -5.665   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -12.306  -3.355   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -14.973  -4.895   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.307  -5.665   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.307  -7.205   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.973  -7.975   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -16.307 -10.285   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.973  -9.515   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -16.307 -11.825   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.973 -12.595   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.307 -14.905   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -14.973 -14.135   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.638  -7.205   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.971  -7.975   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.971  -9.515   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.638 -10.285   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.304  -9.515   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.304  -7.975   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.638  -5.665   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.305  -7.205   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.360  -8.910   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.607 -10.586   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -2.970 -10.285   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.364 -11.825   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.364 -10.285   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.031  -9.515   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.303 -10.285   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.303 -11.825   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       1.031 -12.595   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       3.698 -12.595   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       3.698  -9.515   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.031  -7.975   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.637 -12.595   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -2.970 -11.825   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -4.304 -12.595   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -5.638 -11.825   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -6.971 -12.595   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -2.943 -13.365   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -4.444 -16.483   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -2.943 -16.825   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -1.739 -15.865   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -1.739 -14.325   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -10.563 -10.093   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -11.896 -10.863   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -12.295 -12.350   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -11.525 -13.684   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -10.037 -14.083   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -8.704 -13.313   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -8.305 -11.825   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0     -10.563  -8.553   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0     -10.972   2.035   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -12.306   1.265   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -12.306  -0.275   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -10.972  -1.045   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -9.639  -0.275   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      -9.639   1.265   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -8.305   2.035   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0     -10.972   3.575   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0     -13.640   2.035   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0     -13.640  -1.045   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -6.971   1.265   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0     -10.972  -2.585   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5   11                                                  
CONECT    7    1                                                            
CONECT    8    3   23                                                       
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   19                                                       
CONECT   18   12                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   24   28    8                                                  
CONECT   24   23   25   93                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   51                                                  
CONECT   27   26   28                                                       
CONECT   28   23   27   29                                                  
CONECT   29   28                                                            
CONECT   30   25   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   34                                                       
CONECT   33   31                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   39   36                                                       
CONECT   38   39   40                                                       
CONECT   39   37   38                                                       
CONECT   40   38   41                                                       
CONECT   41   43   40                                                       
CONECT   42   43                                                            
CONECT   43   41   42                                                       
CONECT   44   45   49   50                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48   53                                                  
CONECT   48   47   49   54                                                  
CONECT   49   44   48                                                       
CONECT   50   44                                                            
CONECT   51   26   45                                                       
CONECT   52   46                                                            
CONECT   53   47   74                                                       
CONECT   54   48   58                                                       
CONECT   55   56   60   61                                                  
CONECT   56   55   57   62                                                  
CONECT   57   56   58   63                                                  
CONECT   58   57   54   59                                                  
CONECT   59   60   64   58                                                  
CONECT   60   55   59                                                       
CONECT   61   55                                                            
CONECT   62   56                                                            
CONECT   63   57                                                            
CONECT   64   65   59                                                       
CONECT   65   64   66   69                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   80                                                       
CONECT   69   65   73                                                       
CONECT   70   71                                                            
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   69   72                                                       
CONECT   74   75   81   53                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   68   79                                                       
CONECT   81   74                                                            
CONECT   82   83   87   89                                                  
CONECT   83   82   84   90                                                  
CONECT   84   83   85   91                                                  
CONECT   85   84   86   93                                                  
CONECT   86   85   87                                                       
CONECT   87   82   86   88                                                  
CONECT   88   87   92                                                       
CONECT   89   82                                                            
CONECT   90   83                                                            
CONECT   91   84                                                            
CONECT   92   88                                                            
CONECT   93   85   24                                                       
MASTER        0    0    0    0    0    0    0    0   93    0  196    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₈H₁₂₀O₂₅

Average Mass

1337.6654 Da

Monoisotopic Mass

1336.81187 Da

IUPAC Name

5-{[5-(decanoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate

Traditional Name

CAS Registry Number

133019-98-4

SMILES

CCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(O)C(O)C(C)OC4OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(C)C(OC2OC(C)C(OC(=O)CCCCCCCCC)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C68H120O25/c1-8-11-14-16-18-19-23-27-33-38-48(72)89-63-62(93-65-54(78)51(75)50(74)45(39-69)86-65)59(91-64-55(79)53(77)57(41(5)82-64)87-46(70)36-31-26-21-17-15-12-9-2)43(7)84-68(63)90-58-42(6)83-67-61(56(58)80)88-47(71)37-32-28-24-20-22-25-30-35-44(34-29-13-10-3)85-66-60(92-67)52(76)49(73)40(4)81-66/h40-45,49-69,73-80H,8-39H2,1-7H3

InChI Key

SNOPFOASRYQPCY-UHFFFAOYSA-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
Ipomoea batatas	FooDB	KNAPSACK
Operculina macrocarpa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Macrolide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Fatty acid ester
Oxane
Fatty acyl
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
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	4.52	ALOGPS
logP	10.26	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	353.27 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	332.33 m³·mol⁻¹	ChemAxon
Polarizability	150.61 Å³	ChemAxon
Number of Rings	6	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

FDB001824

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Operculin VII (NP0045798)

MOL for NP0045798 (Operculin VII)

3D MOL for NP0045798 (Operculin VII)

3D SDF for NP0045798 (Operculin VII)

3D-SDF for NP0045798 (Operculin VII)

PDB for NP0045798 (Operculin VII)

3D PDB for NP0045798 (Operculin VII)

SMILES for NP0045798 (Operculin VII)

INCHI for NP0045798 (Operculin VII)

Structure for NP0045798 (Operculin VII)

3D Structure for NP0045798 (Operculin VII)