NP-MRD: Showing NP-Card for Quinquenoside R1 (NP0071686)

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Record Information

Version

2.0

Created at

2022-04-28 17:01:48 UTC

Updated at

2022-04-28 17:01:48 UTC

NP-MRD ID

NP0071686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quinquenoside R1

Description

[(2S,3R,4S,5R,6S)-6-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-{[(1R,2S,5R,7R,10S,11R,15S,16S)-16-hydroxy-2,6,6,10,11-pentamethyl-15-[(2R)-6-methyl-2-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 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. Quinquenoside R1 is found in Panax ginseng C.A.Meyer , Panax notoginseng and Panax quinquefolium . Based on a literature review very few articles have been published on [(2S,3R,4S,5R,6S)-6-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-{[(1R,2S,5R,7R,10S,11R,15S,16S)-16-hydroxy-2,6,6,10,11-pentamethyl-15-[(2R)-6-methyl-2-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219012D          

 80 87  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1198    1.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3081    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1202    1.2824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4005    0.5064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8687   -0.1243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0566    0.0209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5247   -0.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1490   -0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2126    0.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    2.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3748    4.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  9 10  1  0  0  0  0
  4 10  1  6  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  7 14  1  6  0  0  0
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 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 19 27  1  1  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 28 33  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 29 49  1  6  0  0  0
 11 50  1  6  0  0  0
  8 51  1  1  0  0  0
  5 52  1  1  0  0  0
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M  END

     RDKit          3D

174181  0  0  0  0  0  0  0  0999 V2000
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  -11.3316    1.6056   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9752    0.9672   -1.0962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5428    0.2457   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1723    0.0748    0.0433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8982   -1.0501    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1525   -0.8744    1.9333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9370   -1.7998    1.8202 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7316   -1.3839    1.9288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2566    0.0319    2.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468    0.3070    1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -0.1255    0.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0618    0.7143   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -1.5780   -0.0694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3270   -2.4272   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -1.8539   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8826   -1.0940   -2.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282219012D          

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   -3.8111    8.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    8.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664    4.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    2.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198    1.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    1.8632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5914    2.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232    3.2699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9354    3.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2157    2.3487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6838    1.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9641    0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763    0.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3081    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1202    1.2824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4005    0.5064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8687   -0.1243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0566    0.0209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5247   -0.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1490   -0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2126    0.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    2.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035    3.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232    4.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157    3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    3.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3748    4.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  6  0  0  0
  8 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
  7 14  1  6  0  0  0
 13 15  1  1  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  6  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 27  1  1  0  0  0
 28 27  1  6  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
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  6  0  0  0
 34 35  1  0  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
 41 42  1  1  0  0  0
 40 43  1  6  0  0  0
 39 44  1  6  0  0  0
 38 45  1  1  0  0  0
 45 46  1  0  0  0  0
 31 47  1  1  0  0  0
 30 48  1  6  0  0  0
 29 49  1  6  0  0  0
 11 50  1  6  0  0  0
  8 51  1  1  0  0  0
  5 52  1  1  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  2 55  1  1  0  0  0
 56 55  1  6  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 56 61  1  0  0  0  0
 61 62  1  6  0  0  0
 63 62  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  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
 63 68  1  0  0  0  0
 68 69  1  1  0  0  0
 67 70  1  6  0  0  0
 66 71  1  6  0  0  0
 65 72  1  1  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
 60 77  1  1  0  0  0
 59 78  1  1  0  0  0
 58 79  1  6  0  0  0
 79 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@@](C)(O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)[C@@]12CCC[C@]1(C)[C@@]1(C)CC[C@H]3C(C)(C)[C@@H](CC[C@@]3(C)[C@H]1C[C@@H]2O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C56H94O24/c1-25(2)12-10-16-55(9,80-49-45(71)41(67)38(64)30(77-49)24-73-47-43(69)39(65)35(61)27(21-57)74-47)56-17-11-15-54(56,8)53(7)19-13-31-51(4,5)34(14-18-52(31,6)32(53)20-33(56)60)78-50-46(42(68)36(62)28(22-58)75-50)79-48-44(70)40(66)37(63)29(76-48)23-72-26(3)59/h12,27-50,57-58,60-71H,10-11,13-24H2,1-9H3/t27-,28+,29-,30-,31-,32+,33-,34+,35-,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,49+,50-,52+,53-,54+,55+,56+/m0/s1

> <INCHI_KEY>
JXRIVFVBUUJAGK-RQYLRFHSSA-N

> <FORMULA>
C56H94O24

> <MOLECULAR_WEIGHT>
1151.344

> <EXACT_MASS>
1150.613503907

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
174

> <JCHEM_AVERAGE_POLARIZABILITY>
120.791364221608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4S,5R,6S)-6-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-{[(1R,2S,5R,7R,10S,11R,15S,16S)-16-hydroxy-2,6,6,10,11-pentamethyl-15-[(2R)-6-methyl-2-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-0.941343883666665

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.187831716265825

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75155100018462

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649085064414308

> <JCHEM_POLAR_SURFACE_AREA>
383.36

> <JCHEM_REFRACTIVITY>
275.8131000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4S,5R,6S)-6-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-{[(1R,2S,5R,7R,10S,11R,15S,16S)-16-hydroxy-2,6,6,10,11-pentamethyl-15-[(2R)-6-methyl-2-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 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  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.471   6.829   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.471   6.699   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.393   7.973   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.929   7.862   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.793   9.137   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.329   9.026   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.121  10.523   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.185   4.641   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.460   5.505   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.846   4.834   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.120   5.698   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.009   7.234   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.624   7.906   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.349   7.041   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.512   9.442   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.787  10.306   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.676  11.842   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.951  12.706   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.840  14.242   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.454  14.914   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.179  14.049   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.290  12.514   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.016  11.649   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.793  14.721   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.343  16.450   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.114  15.106   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.003  16.642   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.284   8.098   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -6.506   5.026   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.957   3.298   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.331   0.781   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      10.437   4.926   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      11.430   6.104   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.946   5.833   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.469   4.384   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.477   3.207   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      13.000   1.759   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      14.516   1.487   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      15.508   2.665   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      17.024   2.394   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      17.548   0.945   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      16.555  -0.232   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      15.039   0.039   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      14.046  -1.138   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      17.078  -1.680   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      19.064   0.674   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      18.017   3.571   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      17.494   5.019   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      18.487   6.197   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      17.963   7.645   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      20.003   5.926   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      14.985   4.113   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      13.939   7.010   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      10.907   7.552   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      11.900   8.729   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   55                                                  
CONECT    3    2    4   53   54                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   52                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   51                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   50                                             
CONECT   12   11   13   16   19                                             
CONECT   13   12   14   15                                                  
CONECT   14   13    7                                                       
CONECT   15   13                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   12   20   21   27                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   19   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   49                                                  
CONECT   30   29   31   48                                                  
CONECT   31   30   32   47                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   36   42                                                  
CONECT   42   41                                                            
CONECT   43   40                                                            
CONECT   44   39                                                            
CONECT   45   38   46                                                       
CONECT   46   45                                                            
CONECT   47   31                                                            
CONECT   48   30                                                            
CONECT   49   29                                                            
CONECT   50   11                                                            
CONECT   51    8                                                            
CONECT   52    5                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    2   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   79                                                  
CONECT   59   58   60   78                                                  
CONECT   60   59   61   77                                                  
CONECT   61   60   56   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   72                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   70                                                  
CONECT   68   67   63   69                                                  
CONECT   69   68                                                            
CONECT   70   67                                                            
CONECT   71   66                                                            
CONECT   72   65   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   60                                                            
CONECT   78   59                                                            
CONECT   79   58   80                                                       
CONECT   80   79                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  174    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₅₆H₉₄O₂₄

Average Mass

1151.3440 Da

Monoisotopic Mass

1150.61350 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@@](C)(O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)[C@@]12CCC[C@]1(C)[C@@]1(C)CC[C@H]3C(C)(C)[C@@H](CC[C@@]3(C)[C@H]1C[C@@H]2O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C56H94O24/c1-25(2)12-10-16-55(9,80-49-45(71)41(67)38(64)30(77-49)24-73-47-43(69)39(65)35(61)27(21-57)74-47)56-17-11-15-54(56,8)53(7)19-13-31-51(4,5)34(14-18-52(31,6)32(53)20-33(56)60)78-50-46(42(68)36(62)28(22-58)75-50)79-48-44(70)40(66)37(63)29(76-48)23-72-26(3)59/h12,27-50,57-58,60-71H,10-11,13-24H2,1-9H3/t27-,28+,29-,30-,31-,32+,33-,34+,35-,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,49+,50-,52+,53-,54+,55+,56+/m0/s1

InChI Key

JXRIVFVBUUJAGK-RQYLRFHSSA-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
Panax ginseng C.A.Meyer	Plant	KNApSAcK
Panax notoginseng	Plant	KNApSAcK
Panax quinquefolius	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

Diterpene glycoside
Steroidal glycoside
Diterpenoid
Abeoabietane diterpenoid
Hydroxysteroid
12-hydroxysteroid
Terpene glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Fatty acyl
Oxane
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	0.07	ALOGPS
logP	-0.94	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	383.36 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	275.81 m³·mol⁻¹	ChemAxon
Polarizability	120.79 Å³	ChemAxon
Number of Rings	8	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

154497339

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Quinquenoside R1 (NP0071686)

MOL for NP0071686 (Quinquenoside R1)

3D MOL for NP0071686 (Quinquenoside R1)

3D SDF for NP0071686 (Quinquenoside R1)

3D-SDF for NP0071686 (Quinquenoside R1)

PDB for NP0071686 (Quinquenoside R1)

3D PDB for NP0071686 (Quinquenoside R1)

SMILES for NP0071686 (Quinquenoside R1)

INCHI for NP0071686 (Quinquenoside R1)

Structure for NP0071686 (Quinquenoside R1)

3D Structure for NP0071686 (Quinquenoside R1)