NP-MRD: Showing NP-Card for Periplocoside A (NP0073651)

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Record Information

Version

1.0

Created at

2022-04-28 18:52:46 UTC

Updated at

2022-04-28 18:52:46 UTC

NP-MRD ID

NP0073651

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Periplocoside A

Description

(2R,3S,4R,5S,6R)-2-{[(2R,3R,4R,6S)-6-{[(2S,3R,4S,6S)-6-{[(2R,3S,4R,6R)-6-[(2R,4S,5S,5'aR,6S,7'R,9'R,9'aR)-7'-[(1R)-1-[(1R,2S,5R,10S,11R,14R,15S)-14-hydroxy-5-{[(2R,6S)-4-methoxy-6-methyl-3-oxo-3,6-dihydro-2H-pyran-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]ethoxy]-4-methoxy-6,9'-dimethyl-hexahydrospiro[oxane-2,3'-pyrano[3,4-c][1,2,5]trioxepine]oxy]-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Periplocoside A is found in Periploca forrestii, Periploca forrestii Schltr. and Periploca sepium Bge. . Based on a literature review very few articles have been published on (2R,3S,4R,5S,6R)-2-{[(2R,3R,4R,6S)-6-{[(2S,3R,4S,6S)-6-{[(2R,3S,4R,6R)-6-[(2R,4S,5S,5'aR,6S,7'R,9'R,9'aR)-7'-[(1R)-1-[(1R,2S,5R,10S,11R,14R,15S)-14-hydroxy-5-{[(2R,6S)-4-methoxy-6-methyl-3-oxo-3,6-dihydro-2H-pyran-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]ethoxy]-4-methoxy-6,9'-dimethyl-hexahydrospiro[oxane-2,3'-pyrano[3,4-c][1,2,5]trioxepine]oxy]-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220522D          

 99110  0  0  1  0            999 V2000
    9.3925    0.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678    0.9167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0360    1.5474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1975    2.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9307    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836    2.3971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8891    1.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5383    3.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1690    3.7410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9450    3.4607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0902    2.6486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4595    2.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8661    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5757    3.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3516    3.7122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9823    4.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7582    3.9638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9034    3.1516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2727    2.6198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4968    2.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4180    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6794    2.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8246    2.0592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6005    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7457    0.9668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1150    0.4350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3391    0.7153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1939    1.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7084    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2602   -0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6295   -0.9089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7747   -1.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1440   -2.2529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3681   -1.9726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2229   -1.1605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8536   -0.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4470   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7374   -2.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9615   -2.2241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3308   -2.7559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5548   -2.4756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4096   -1.6635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0403   -1.1317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8163   -1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337   -1.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9241   -3.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1482   -2.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4760   -3.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2519   -3.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8826   -3.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3971   -4.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2892   -3.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6585   -3.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    0.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6669   -0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3889    4.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1649    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0238    4.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6545    5.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2239    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    0.6263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4754   -0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2875    0.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8193   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2537    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    1.2383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5052    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    1.8877    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
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  6  0  0  0
 11 13  1  6  0  0  0
 10 14  1  1  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  1  0  0  0
 18 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  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
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  6  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 31 36  1  0  0  0  0
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 34 38  1  6  0  0  0
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 33 53  1  1  0  0  0
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 25 55  1  6  0  0  0
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 17 57  1  1  0  0  0
 57 58  1  0  0  0  0
  9 59  1  6  0  0  0
 59 60  1  0  0  0  0
  3 61  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
  2 64  1  0  0  0  0
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 87 88  1  0  0  0  0
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 86 91  1  0  0  0  0
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 88 95  1  1  0  0  0
 77 96  1  6  0  0  0
 69 97  1  1  0  0  0
 68 98  1  6  0  0  0
 67 99  1  1  0  0  0
M  END

     RDKit          3D

213224  0  0  0  0  0  0  0  0999 V2000
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   -6.0891   -2.3229    4.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8230   -1.2874    5.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3215   -0.3823    4.3070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5087   -1.0309    3.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2628   -0.1316    3.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0447   -1.2922    2.6541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0196   -1.0420    1.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439   -0.8920    0.4602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8549   -1.7845   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825   -1.0139   -1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381   -0.2191   -1.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1531   -1.1704   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9581    1.6845    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864    1.7854    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3656    0.7028   -2.0748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9017    0.1701   -3.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5541    3.5122   -3.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385    2.4186   -2.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9093    2.3690   -4.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    3.3820   -4.3455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6376    3.4721   -5.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443    4.6278   -3.7126 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3516    5.1743   -4.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079    5.6801   -3.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215    6.3575   -2.3465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6286    6.3237   -1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282220522D          

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M  END
> <DATABASE_ID>
NP0073651

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@H]2[C@@H](C)O[C@@H](C[C@H]2OC)O[C@H]2[C@H](C)O[C@@]3(C[C@@H]2OC)CO[C@@H]2C[C@@H](O[C@H](C)[C@@]4(O)CC[C@@H]5[C@H]6CC=C7C[C@@H](CC[C@@]7(C)[C@@H]6CC[C@]45C)O[C@@H]4O[C@@H](C)C=C(OC)C4=O)O[C@H](C)[C@H]2OO3)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]2OC(C)=O)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C72H114O27/c1-34-26-48(77-12)59(75)67(84-34)92-44-20-23-69(10)43(27-44)18-19-45-46(69)21-24-70(11)47(45)22-25-72(70,76)41(8)90-54-31-52-64(39(6)88-54)98-99-71(33-83-52)32-53(81-16)63(40(7)97-71)95-57-29-50(79-14)61(37(4)86-57)93-55-28-49(78-13)60(36(3)85-55)94-56-30-51(80-15)62(38(5)87-56)96-68-66(91-42(9)73)65(82-17)58(74)35(2)89-68/h18,26,34-41,44-47,49-58,60-68,74,76H,19-25,27-33H2,1-17H3/t34-,35+,36-,37+,38+,39+,40-,41+,44+,45-,46+,47+,49-,50+,51+,52+,53-,54+,55-,56-,57+,58-,60+,61-,62+,63-,64+,65+,66-,67-,68+,69+,70-,71+,72-/m0/s1

> <INCHI_KEY>
RTMAZVHPRZLMEU-WPLROGRBSA-N

> <FORMULA>
C72H114O27

> <MOLECULAR_WEIGHT>
1411.677

> <EXACT_MASS>
1410.754748411

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
213

> <JCHEM_AVERAGE_POLARIZABILITY>
154.31883948154245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S,6R)-2-{[(2R,3R,4R,6S)-6-{[(2S,3R,4S,6S)-6-{[(2R,3S,4R,6R)-6-[(2R,4S,5S,5'aR,6S,7'R,9'R,9'aR)-7'-[(1R)-1-[(1R,2S,5R,10S,11R,14R,15S)-14-hydroxy-5-{[(2R,6S)-4-methoxy-6-methyl-3-oxo-3,6-dihydro-2H-pyran-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethoxy]-4-methoxy-6,9'-dimethyl-hexahydrospiro[oxane-2,3'-pyrano[3,4-c][1,2,5]trioxepine]oxy]-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
8.351492169999997

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.635355261737804

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.967274685017241

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3773774183507563

> <JCHEM_POLAR_SURFACE_AREA>
286.89

> <JCHEM_REFRACTIVITY>
345.93309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5S,6R)-2-{[(2R,3R,4R,6S)-6-{[(2S,3R,4S,6S)-6-{[(2R,3S,4R,6R)-6-[(2R,4S,5S,5'aR,6S,7'R,9'R,9'aR)-7'-[(1R)-1-[(1R,2S,5R,10S,11R,14R,15S)-14-hydroxy-5-{[(2R,6S)-4-methoxy-6-methyl-3-oxo-2,6-dihydropyran-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethoxy]-4-methoxy-6,9'-dimethyl-hexahydrospiro[oxane-2,3'-pyrano[3,4-c][1,2,5]trioxepine]oxy]-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0      17.533   1.753   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.993   1.711   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.001   2.889   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.302   4.399   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.671   5.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.076   4.475   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.460   2.983   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      17.805   5.991   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.982   6.983   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.431   6.460   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.702   4.944   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.524   3.951   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      22.150   4.421   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.608   7.453   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      23.056   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.234   7.922   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.682   7.399   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.953   5.883   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.776   4.890   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      23.327   5.414   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      25.047   3.374   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      27.401   5.360   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      27.673   3.844   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.121   3.321   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.392   1.805   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.215   0.812   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.766   1.335   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      26.495   2.851   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      25.589   0.342   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      28.486  -0.704   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      27.308  -1.697   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.580  -3.213   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.402  -4.205   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.954  -3.682   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.683  -2.166   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      25.860  -1.173   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      23.234  -1.643   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      23.776  -4.675   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      22.328  -4.152   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.151  -5.144   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.702  -4.621   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.431  -3.105   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.609  -2.112   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      22.057  -2.636   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      20.338  -0.597   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.983  -2.582   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      18.525  -5.614   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      17.077  -5.091   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      21.422  -6.660   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      22.870  -7.184   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      24.048  -6.191   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      23.141  -8.700   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      26.673  -5.721   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      25.496  -6.714   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      30.840   1.281   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      31.111  -0.234   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      26.859   8.392   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      28.308   7.869   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      18.711   8.499   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      19.888   9.492   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.485   2.617   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.961   1.169   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      13.954  -0.008   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      15.470   0.263   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.463  -0.915   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      11.445   0.898   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      10.453   2.075   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      -2.691   1.405   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -4.207   1.134   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      -5.200   2.311   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -4.676   3.760   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -3.160   4.031   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -2.168   2.854   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      -0.652   3.125   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      -2.637   5.479   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      -3.630   6.657   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      -6.716   2.040   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0       8.826   3.340   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      10.976   3.524   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3   64                                                  
CONECT    3    2    4   61                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   12                                             
CONECT    7    6    1                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   59                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    6                                                       
CONECT   13   11                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   57                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19                                                            
CONECT   22   18   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   55                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   53                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   49                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43   46                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   39                                                       
CONECT   45   43                                                            
CONECT   46   42                                                            
CONECT   47   41   48                                                       
CONECT   48   47                                                            
CONECT   49   40   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   33   54                                                       
CONECT   54   53                                                            
CONECT   55   25   56                                                       
CONECT   56   55                                                            
CONECT   57   17   58                                                       
CONECT   58   57                                                            
CONECT   59    9   60                                                       
CONECT   60   59                                                            
CONECT   61    3   62                                                       
CONECT   62   61   63   66                                                  
CONECT   63   62   64                                                       
CONECT   64   63    2   65                                                  
CONECT   65   64                                                            
CONECT   66   62   67                                                       
CONECT   67   66   68   99                                                  
CONECT   68   67   69   72   98                                             
CONECT   69   68   70   76   97                                             
CONECT   70   69   71   73                                                  
CONECT   71   70   72                                                       
CONECT   72   71   68                                                       
CONECT   73   70   74   80                                                  
CONECT   74   73   75   77                                                  
CONECT   75   74   76                                                       
CONECT   76   75   69                                                       
CONECT   77   74   78   84   96                                             
CONECT   78   77   79   81                                                  
CONECT   79   78   80                                                       
CONECT   80   79   73                                                       
CONECT   81   78   82                                                       
CONECT   82   81   83   85                                                  
CONECT   83   82   84                                                       
CONECT   84   83   77                                                       
CONECT   85   82   86                                                       
CONECT   86   85   87   91                                                  
CONECT   87   86   88                                                       
CONECT   88   87   89   95                                                  
CONECT   89   88   90                                                       
CONECT   90   89   91   93                                                  
CONECT   91   90   86   92                                                  
CONECT   92   91                                                            
CONECT   93   90   94                                                       
CONECT   94   93                                                            
CONECT   95   88                                                            
CONECT   96   77                                                            
CONECT   97   69                                                            
CONECT   98   68                                                            
CONECT   99   67                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  220    0
END

View in JSmol

Synonyms

Value

Source

(2R,3S,4R,5S,6R)-2-{[(2R,3R,4R,6S)-6-{[(2S,3R,4S,6S)-6-{[(2R,3S,4R,6R)-6-[(2R,4S,5S,5'ar,6S,7'r,9'r,9'ar)-7'-[(1R)-1-[(1R,2S,5R,10S,11R,14R,15S)-14-hydroxy-5-{[(2R,6S)-4-methoxy-6-methyl-3-oxo-3,6-dihydro-2H-pyran-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-14-yl]ethoxy]-4-methoxy-6,9'-dimethyl-hexahydrospiro[oxane-2,3'-pyrano[3,4-c][1,2,5]trioxepine]oxy]-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetic acid

Generator

Chemical Formula

C₇₂H₁₁₄O₂₇

Average Mass

1411.6770 Da

Monoisotopic Mass

1410.75475 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@H]2[C@@H](C)O[C@@H](C[C@H]2OC)O[C@H]2[C@H](C)O[C@@]3(C[C@@H]2OC)CO[C@@H]2C[C@@H](O[C@H](C)[C@@]4(O)CC[C@@H]5[C@H]6CC=C7C[C@@H](CC[C@@]7(C)[C@@H]6CC[C@]45C)O[C@@H]4O[C@@H](C)C=C(OC)C4=O)O[C@H](C)[C@H]2OO3)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]2OC(C)=O)[C@@H](C)O1

InChI Identifier

InChI=1S/C72H114O27/c1-34-26-48(77-12)59(75)67(84-34)92-44-20-23-69(10)43(27-44)18-19-45-46(69)21-24-70(11)47(45)22-25-72(70,76)41(8)90-54-31-52-64(39(6)88-54)98-99-71(33-83-52)32-53(81-16)63(40(7)97-71)95-57-29-50(79-14)61(37(4)86-57)93-55-28-49(78-13)60(36(3)85-55)94-56-30-51(80-15)62(38(5)87-56)96-68-66(91-42(9)73)65(82-17)58(74)35(2)89-68/h18,26,34-41,44-47,49-58,60-68,74,76H,19-25,27-33H2,1-17H3/t34-,35+,36-,37+,38+,39+,40-,41+,44+,45-,46+,47+,49-,50+,51+,52+,53-,54+,55-,56-,57+,58-,60+,61-,62+,63-,64+,65+,66-,67-,68+,69+,70-,71+,72-/m0/s1

InChI Key

RTMAZVHPRZLMEU-WPLROGRBSA-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
Periploca forrestii	LOTUS Database	35616633
Periploca forrestii Schltr.	Plant	KNApSAcK
Periploca sepium BGE.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Oligosaccharide
Pregnane-skeleton
17-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Dihydropyranone
Pyran
Oxane
Tertiary alcohol
Cyclic alcohol
Dialkyl peroxide
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.53	ALOGPS
logP	8.35	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.97	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	286.89 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	345.93 m³·mol⁻¹	ChemAxon
Polarizability	154.32 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154497183

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Periplocoside A (NP0073651)

MOL for NP0073651 (Periplocoside A)

3D MOL for NP0073651 (Periplocoside A)

3D SDF for NP0073651 (Periplocoside A)

3D-SDF for NP0073651 (Periplocoside A)

PDB for NP0073651 (Periplocoside A)

3D PDB for NP0073651 (Periplocoside A)

SMILES for NP0073651 (Periplocoside A)

INCHI for NP0073651 (Periplocoside A)

Structure for NP0073651 (Periplocoside A)

3D Structure for NP0073651 (Periplocoside A)