NP-MRD: Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0236096)

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Record Information

Version

2.0

Created at

2022-09-06 18:54:50 UTC

Updated at

2022-09-06 18:54:50 UTC

NP-MRD ID

NP0236096

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

Description

Araliasaponin V, also known as quinpirol or congmunoside V, belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Araliasaponin V is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Araliasaponin V has been detected, but not quantified in, green vegetables. 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate is found in Aralia chinensis, Aralia decaisneana, Aralia elata and Calendula officinalis. This could make araliasaponin V a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061311072D          

 77 85  0  0  0  0            999 V2000
   10.6780    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3305   -1.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5753    1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7187    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900    1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043    2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898    2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0  0  0  0
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M  END

     RDKit          3D

165173  0  0  0  0  0  0  0  0999 V2000
    8.4747    3.2951   -2.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8068    2.0117   -2.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6310    2.1407   -4.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6795    0.8802   -2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773   -0.5131   -2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9078   -0.2746   -1.2600 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6357    0.1769   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7388    1.2762    0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3779   -0.8434    0.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1469   -0.6108    1.6911 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7489   -1.4113    2.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4515   -1.0439    3.8830 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0655    0.2814    4.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    0.3168    4.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500   -1.1375    3.7398 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3815   -2.4688    3.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4567   -0.5349    2.4728 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5593    0.8528    2.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708   -0.9928    1.3483 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0119   -0.4427    0.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   -1.4956   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515   -1.1928   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650   -0.0443   -0.5381 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.1257   -1.9547   -4.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311072D          

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    2.2885    2.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    1.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609   -2.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4345    0.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    1.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   -0.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319   -3.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0056   -0.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -1.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   -2.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5767    0.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320   -1.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0056    2.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319   -0.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   -1.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5766    2.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 23  8  2  0  0  0  0
 24 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 10  1  0  0  0  0
 30  9  1  0  0  0  0
 31 11  1  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 28  1  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 35  1  0  0  0  0
 43 42  1  0  0  0  0
 44 39  1  0  0  0  0
 45 40  1  0  0  0  0
 46 41  1  0  0  0  0
 47 43  1  0  0  0  0
 49  1  1  0  0  0  0
 49  2  1  0  0  0  0
 49 14  1  0  0  0  0
 49 18  1  0  0  0  0
 50  3  1  0  0  0  0
 50  4  1  0  0  0  0
 50 29  1  0  0  0  0
 50 31  1  0  0  0  0
 51  5  1  0  0  0  0
 51 12  1  0  0  0  0
 51 29  1  0  0  0  0
 51 30  1  0  0  0  0
 52  6  1  0  0  0  0
 52 15  1  0  0  0  0
 52 23  1  0  0  0  0
 53  7  1  0  0  0  0
 53 13  1  0  0  0  0
 53 30  1  0  0  0  0
 53 52  1  0  0  0  0
 54 16  1  0  0  0  0
 54 17  1  0  0  0  0
 54 24  1  0  0  0  0
 54 48  1  0  0  0  0
 55 19  1  0  0  0  0
 56 20  1  0  0  0  0
 57 21  1  0  0  0  0
 58 22  1  0  0  0  0
 59 32  1  0  0  0  0
 60 33  1  0  0  0  0
 61 34  1  0  0  0  0
 62 35  1  0  0  0  0
 63 36  1  0  0  0  0
 64 37  1  0  0  0  0
 65 38  1  0  0  0  0
 66 39  1  0  0  0  0
 67 40  1  0  0  0  0
 68 41  1  0  0  0  0
 69 48  2  0  0  0  0
 70 25  1  0  0  0  0
 70 44  1  0  0  0  0
 71 26  1  0  0  0  0
 71 45  1  0  0  0  0
 72 27  1  0  0  0  0
 72 46  1  0  0  0  0
 73 28  1  0  0  0  0
 73 47  1  0  0  0  0
 74 31  1  0  0  0  0
 74 47  1  0  0  0  0
 75 42  1  0  0  0  0
 75 44  1  0  0  0  0
 76 43  1  0  0  0  0
 76 45  1  0  0  0  0
 77 46  1  0  0  0  0
 77 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236096

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-46-41(68)38(65)34(61)27(21-57)72-46)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-47-43(76-45-40(67)37(64)33(60)26(20-56)71-45)42(35(62)28(22-58)73-47)75-44-39(66)36(63)32(59)25(19-55)70-44/h8,24-47,55-68H,9-22H2,1-7H3

> <INCHI_KEY>
MROYUZKXUGPCPD-UHFFFAOYSA-N

> <FORMULA>
C54H88O23

> <MOLECULAR_WEIGHT>
1105.2627

> <EXACT_MASS>
1104.571639122

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
115.40950437382654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
-0.9857415969999991

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.189309108121197

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.750304539142716

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483977515465424

> <JCHEM_POLAR_SURFACE_AREA>
374.1300000000001

> <JCHEM_REFRACTIVITY>
263.29560000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      19.932   8.053   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.952   8.053   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.930  -2.006   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.950  -2.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.274   3.024   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.275   0.714   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.915   2.799   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.941   4.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.608   3.794   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.608  -0.826   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.607   1.484   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.940   2.254   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.941  -0.056   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.276   6.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.609   1.484   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.276   4.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.942   2.254   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.609   6.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.271   3.794   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.940  -2.366   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.944   3.794   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.606   3.794   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.275   3.794   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.609   4.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.271   2.254   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.607  -3.136   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.611   3.024   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.606   2.254   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.274  -0.056   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.608   2.254   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.607  -0.056   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.063   1.484   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.607  -4.676   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.611   1.484   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.272   1.484   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.063  -0.056   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.273  -5.446   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.277   0.714   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.271  -0.826   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.939  -4.676   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.943   1.484   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.272  -0.056   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.606  -0.826   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.605  -0.056   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.939  -3.136   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.943   3.024   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.939  -0.056   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.276   3.024   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.942   6.874   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.940  -0.826   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.274   1.484   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.275   2.254   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.941   1.484   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.942   3.794   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.063   4.564   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.274  -3.136   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      28.278   3.024   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.272   4.564   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.396   2.254   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      10.940  -5.446   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      26.944   0.714   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       2.938   2.254   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -2.396  -0.826   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.273  -6.986   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      24.277  -0.826   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.271  -2.366   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       5.606  -5.446   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      21.610   0.714   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      20.276   1.484   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       1.605   1.484   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       8.273  -2.366   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      24.277   3.794   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       6.939   1.484   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       8.273  -0.826   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       2.938  -0.826   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       5.606  -2.366   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      21.610   3.794   0.000  0.00  0.00           O+0
CONECT    1   49                                                            
CONECT    2   49                                                            
CONECT    3   50                                                            
CONECT    4   50                                                            
CONECT    5   51                                                            
CONECT    6   52                                                            
CONECT    7   53                                                            
CONECT    8    9   23                                                       
CONECT    9    8   30                                                       
CONECT   10   13   29                                                       
CONECT   11   12   31                                                       
CONECT   12   11   51                                                       
CONECT   13   10   53                                                       
CONECT   14   16   49                                                       
CONECT   15   17   52                                                       
CONECT   16   14   54                                                       
CONECT   17   15   54                                                       
CONECT   18   24   49                                                       
CONECT   19   25   55                                                       
CONECT   20   26   56                                                       
CONECT   21   27   57                                                       
CONECT   22   28   58                                                       
CONECT   23    8   24   52                                                  
CONECT   24   18   23   54                                                  
CONECT   25   19   32   70                                                  
CONECT   26   20   33   71                                                  
CONECT   27   21   34   72                                                  
CONECT   28   22   35   73                                                  
CONECT   29   10   50   51                                                  
CONECT   30    9   51   53                                                  
CONECT   31   11   50   74                                                  
CONECT   32   25   36   59                                                  
CONECT   33   26   37   60                                                  
CONECT   34   27   38   61                                                  
CONECT   35   28   42   62                                                  
CONECT   36   32   39   63                                                  
CONECT   37   33   40   64                                                  
CONECT   38   34   41   65                                                  
CONECT   39   36   44   66                                                  
CONECT   40   37   45   67                                                  
CONECT   41   38   46   68                                                  
CONECT   42   35   43   75                                                  
CONECT   43   42   47   76                                                  
CONECT   44   39   70   75                                                  
CONECT   45   40   71   76                                                  
CONECT   46   41   72   77                                                  
CONECT   47   43   73   74                                                  
CONECT   48   54   69   77                                                  
CONECT   49    1    2   14   18                                             
CONECT   50    3    4   29   31                                             
CONECT   51    5   12   29   30                                             
CONECT   52    6   15   23   53                                             
CONECT   53    7   13   30   52                                             
CONECT   54   16   17   24   48                                             
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   35                                                            
CONECT   63   36                                                            
CONECT   64   37                                                            
CONECT   65   38                                                            
CONECT   66   39                                                            
CONECT   67   40                                                            
CONECT   68   41                                                            
CONECT   69   48                                                            
CONECT   70   25   44                                                       
CONECT   71   26   45                                                       
CONECT   72   27   46                                                       
CONECT   73   28   47                                                       
CONECT   74   31   47                                                       
CONECT   75   42   44                                                       
CONECT   76   43   45                                                       
CONECT   77   46   48                                                       
MASTER        0    0    0    0    0    0    0    0   77    0  170    0
END

View in JSmol

Synonyms

Value	Source
(-)-Quinpirole	HMDB
Congmunoside V	HMDB
Quinpirol	HMDB
Quinpirole	HMDB
Quinpirolum	HMDB
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₅₄H₈₈O₂₃

Average Mass

1105.2627 Da

Monoisotopic Mass

1104.57164 Da

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-46-41(68)38(65)34(61)27(21-57)72-46)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-47-43(76-45-40(67)37(64)33(60)26(20-56)71-45)42(35(62)28(22-58)73-47)75-44-39(66)36(63)32(59)25(19-55)70-44/h8,24-47,55-68H,9-22H2,1-7H3

InChI Key

MROYUZKXUGPCPD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, 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
Aralia chinensis	LOTUS Database	35616633
Aralia decaisneana	LOTUS Database	35616633
Aralia elata	LOTUS Database	35616633
Calendula officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Fatty acyl glycoside
Glycosyl compound
O-glycosyl compound
Oxane
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	0.82	ALOGPS
logP	-0.99	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	374.13 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	263.3 m³·mol⁻¹	ChemAxon
Polarizability	115.41 Å³	ChemAxon
Number of Rings	9	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

HMDB0039412

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018991

KNApSAcK ID

C00032799

Chemspider ID

4159795

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4979347

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0236096)

MOL for NP0236096 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D MOL for NP0236096 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D SDF for NP0236096 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D-SDF for NP0236096 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

PDB for NP0236096 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D PDB for NP0236096 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

SMILES for NP0236096 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

INCHI for NP0236096 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

Structure for NP0236096 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D Structure for NP0236096 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)