NP-MRD: Showing NP-Card for OJV-VI (NP0140871)

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Record Information

Version

2.0

Created at

2022-06-29 21:56:06 UTC

Updated at

2022-06-29 21:56:06 UTC

NP-MRD ID

NP0140871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

OJV-VI

Description

Ophiopogonin d belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Thus, ophiopogonin D is considered to be a sterol. OJV-VI is found in Ophiopogon jaburan and Ophiopogon japonicus. OJV-VI was first documented in 2022 (PMID: 35208944). Based on a literature review a small amount of articles have been published on Ophiopogonin d (PMID: 35463067) (PMID: 35777609) (PMID: 35718492) (PMID: 35460395).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223562D          

 60 68  0  0  1  0            999 V2000
    8.5863    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    0.2787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2494   -0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353   -0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441    0.5463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5574   -0.0337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8245    0.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9582    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7738    1.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.9580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0089    0.2207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5556   -0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    0.3166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8150    1.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4447    1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    0.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0848   -0.3247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2611   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    0.4604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3442    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327    0.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -1.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -1.7513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3720   -2.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9187   -3.1778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0951   -3.1298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2752   -2.3926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1781   -1.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -2.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -3.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -3.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356   -4.6043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2059   -5.3416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7526   -6.0308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0710   -5.9829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4413   -5.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -4.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243   -6.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -6.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295   -5.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -2.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -3.2737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3895   -3.3216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7598   -4.0588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3065   -4.7481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4829   -4.7002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1126   -3.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767   -5.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834   -4.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8428   -2.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    1.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  5  9  1  6  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  6  0  0  0
 21 26  1  6  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  1  0  0  0
 30 34  1  1  0  0  0
 29 35  1  1  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 39 42  1  6  0  0  0
 38 43  1  1  0  0  0
 37 44  1  6  0  0  0
 28 45  1  6  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 50 52  1  6  0  0  0
 49 53  1  1  0  0  0
 48 54  1  6  0  0  0
 47 55  1  6  0  0  0
 20 56  1  6  0  0  0
 12 57  1  6  0  0  0
  6 58  1  1  0  0  0
  5 59  1  0  0  0  0
 59 60  1  0  0  0  0
  2 60  1  0  0  0  0
M  END

     RDKit          3D

130138  0  0  0  0  0  0  0  0999 V2000
   -1.4521    0.1655    3.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -1.3021    3.5154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5708   -2.0253    2.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -1.9057    1.8520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0209   -2.0417    0.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457   -0.8563   -0.1450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5344   -0.8710   -1.0282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7694   -0.8671   -0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6041   -1.8655   -0.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7842   -1.3960   -1.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8459   -1.3586   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2869   -2.7410   -0.1514 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3531   -3.2205   -0.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1234   -3.6850   -0.1760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2095   -4.6796    0.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8832   -2.8578    0.1540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8265   -3.7273    0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382    0.3906   -1.9012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7586    0.8987   -1.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489    1.3939   -1.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1894    2.2496   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    1.0023   -0.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -0.3774   -1.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0469   -0.9773   -0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8265    1.0638   -1.6948 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3160    1.1718   -1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5587    2.6155   -1.4377 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1993    3.9587    0.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7082    3.8248    1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1942    3.5683    1.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9908    4.3611   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1549   -3.3427    4.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5976   -0.7740    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6164   -4.4117   -3.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -4.5546   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -3.0779   -3.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -0.4763   -3.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925   -1.3243   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212   -0.8048   -0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    1.5757   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6235    0.9893   -2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0140871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C44H70O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,18-21,23-41,45-52H,8-17H2,1-6H3/t18-,19+,20+,21-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44-/m1/s1

> <INCHI_KEY>
FHKHGNFKBPFJCB-LYLKFOBISA-N

> <FORMULA>
C44H70O16

> <MOLECULAR_WEIGHT>
855.028

> <EXACT_MASS>
854.466386174

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      16.028   0.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.508   0.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.532  -0.671   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.013  -0.421   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.469   1.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.374  -0.063   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.006   0.644   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.255   2.164   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.778   2.396   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.887   2.871   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.792   1.788   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.483   0.412   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.637  -0.875   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.100  -0.785   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.408   0.591   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.255   1.878   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.563   3.254   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.026   3.343   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.180   2.057   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.871   0.681   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.025  -0.606   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.487  -0.517   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.204   0.859   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.642   2.146   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.741   0.949   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.716  -1.982   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.870  -3.269   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.561  -4.645   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.715  -5.932   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.177  -5.842   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.514  -4.466   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.332  -3.180   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.051  -4.377   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.669  -7.129   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.406  -7.308   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.560  -8.595   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.251  -9.971   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.405 -11.258   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.133 -11.168   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.824  -9.792   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.022  -8.505   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.979 -12.455   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.096 -12.634   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.788 -10.060   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.098  -4.735   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.790  -6.111   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.327  -6.200   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.018  -7.577   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.172  -8.863   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.635  -8.774   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.943  -7.398   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.706 -10.312   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.863 -10.239   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.556  -7.666   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       7.173  -4.914   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.562  -0.696   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.315  -0.884   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.606  -1.585   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      12.445   2.211   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      13.965   1.961   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   60                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9   59                                             
CONECT    6    5    7   58                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    7   13   57                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21   56                                             
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   45                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31                                                            
CONECT   34   30                                                            
CONECT   35   29   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   37                                                            
CONECT   45   28   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   55                                                  
CONECT   48   47   49   54                                                  
CONECT   49   48   50   53                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   46                                                       
CONECT   52   50                                                            
CONECT   53   49                                                            
CONECT   54   48                                                            
CONECT   55   47                                                            
CONECT   56   20                                                            
CONECT   57   12                                                            
CONECT   58    6                                                            
CONECT   59    5   60                                                       
CONECT   60   59    2                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₀O₁₆

Average Mass

855.0280 Da

Monoisotopic Mass

854.46639 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1

InChI Identifier

InChI=1S/C44H70O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,18-21,23-41,45-52H,8-17H2,1-6H3/t18-,19+,20+,21-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44-/m1/s1

InChI Key

FHKHGNFKBPFJCB-LYLKFOBISA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Ophiopogon jaburan	LOTUS Database	35616633
Ophiopogon japonicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

steroid saponin (CHEBI:80883 )

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

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

28428664

KEGG Compound ID

C17042

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46173859

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hua X, Hong HJ, Zhang DY, Liu Q, Leong F, Yang Q, Hu YJ, Chen XJ: Rapid Screening of Lipase Inhibitors from Ophiopogonis Radix Using High-Performance Thin Layer Chromatography by Two Step Gradient Elution Combined with Bioautographic Method. Molecules. 2022 Feb 9;27(4). pii: molecules27041155. doi: 10.3390/molecules27041155. [PubMed:35208944 ]
Wang J, Li X, Peng G, Fan G, Zhang M, Chen J: Integrated Bioinformatics Analysis and Verification of Gene Targets for Myocardial Ischemia-Reperfusion Injury. Evid Based Complement Alternat Med. 2022 Apr 15;2022:2056630. doi: 10.1155/2022/2056630. eCollection 2022. [PubMed:35463067 ]
Hou J, Zhong L, Liu J, Liu F, Xia C: Interaction of the main active components in Shengmai formula mediated by organic anion transporter 1 (OAT1). J Ethnopharmacol. 2022 Oct 5;296:115515. doi: 10.1016/j.jep.2022.115515. Epub 2022 Jun 28. [PubMed:35777609 ]
Zhang GC, Wang YH, Ruan PP, Zhang ZQ, Shen NN, Liu YF, Wang YG, Gao Y: [Protective effect of ophiopogonin D against isoproterenol-induced cardiomyocyte injury and targets]. Zhongguo Zhong Yao Za Zhi. 2022 May;47(10):2721-2728. doi: 10.19540/j.cnki.cjcmm.20211216.702. [PubMed:35718492 ]
Wang L, Yang H, Qiao L, Liu J, Liao X, Huang H, Dong J, Chen J, Chen D, Wang J: Ophiopogonin D Inhibiting Epithelial NF-kappaB Signaling Pathway Protects Against Experimental Colitis in Mice. Inflammation. 2022 Aug;45(4):1720-1731. doi: 10.1007/s10753-022-01655-8. Epub 2022 Apr 23. [PubMed:35460395 ]

Showing NP-Card for OJV-VI (NP0140871)

MOL for NP0140871 (OJV-VI)

3D MOL for NP0140871 (OJV-VI)

3D SDF for NP0140871 (OJV-VI)

3D-SDF for NP0140871 (OJV-VI)

PDB for NP0140871 (OJV-VI)

3D PDB for NP0140871 (OJV-VI)

SMILES for NP0140871 (OJV-VI)

INCHI for NP0140871 (OJV-VI)

Structure for NP0140871 (OJV-VI)

3D Structure for NP0140871 (OJV-VI)