NP-MRD: Showing NP-Card for (-)-Vaccaroside C (NP0082208)

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Record Information

Version

1.0

Created at

2022-04-29 03:15:20 UTC

Updated at

2022-04-29 03:15:20 UTC

NP-MRD ID

NP0082208

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Vaccaroside C

Description

Vaccaroside C 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. (-)-Vaccaroside C is found in Gypsophila arabica and Vaccaria segetalis . It was first documented in 2008 (PMID: 18253886). Based on a literature review very few articles have been published on Vaccaroside C (PMID: 24555273).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205152D          

 90 99  0  0  1  0            999 V2000
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    1.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    2.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    2.8258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7969    2.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7394    4.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7270    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.9020    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9020    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645    7.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.9645    8.9862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  2 12  1  0  0  0  0
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M  END

     RDKit          3D

186195  0  0  0  0  0  0  0  0999 V2000
    2.0930   -4.7474    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292205152D          

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    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1395    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2020    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6145    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1395    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9020    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9020    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645    7.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    7.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645    7.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3770    8.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    8.9862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1395    8.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  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
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  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
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 32 35  1  6  0  0  0
 31 36  1  1  0  0  0
 30 37  1  6  0  0  0
 37 38  1  0  0  0  0
 24 39  1  6  0  0  0
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 16 42  1  6  0  0  0
 11 43  1  1  0  0  0
  3 44  1  6  0  0  0
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 44 46  1  0  0  0  0
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 47 48  1  0  0  0  0
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 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  1  0  0  0
 51 54  1  6  0  0  0
 55 54  1  6  0  0  0
 55 56  1  0  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
 55 60  1  0  0  0  0
 60 61  1  1  0  0  0
 59 62  1  6  0  0  0
 58 63  1  1  0  0  0
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 72 73  1  0  0  0  0
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 69 74  1  0  0  0  0
 73 75  1  6  0  0  0
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 72 77  1  1  0  0  0
 71 78  1  6  0  0  0
 70 79  1  1  0  0  0
 80 79  1  6  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 80 85  1  0  0  0  0
 84 86  1  6  0  0  0
 86 87  1  0  0  0  0
 83 88  1  1  0  0  0
 82 89  1  6  0  0  0
 81 90  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0082208

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)([C@@H]5CC[C@@]34C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C60H96O30/c1-55(2)13-15-60(16-14-57(4)23(24(60)17-55)7-8-30-56(3)11-10-32(65)59(6,31(56)9-12-58(30,57)5)53(79)89-50-44(77)40(73)35(68)27(20-63)84-50)54(80)90-51-45(78)46(87-48-42(75)38(71)33(66)25(18-61)82-48)37(70)29(86-51)22-81-52-47(41(74)36(69)28(21-64)85-52)88-49-43(76)39(72)34(67)26(19-62)83-49/h7,24-52,61-78H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46-,47+,48-,49-,50-,51-,52+,56+,57+,58+,59-,60-/m0/s1

> <INCHI_KEY>
SHDCOAGAKQAHTD-QDZUSAFCSA-N

> <FORMULA>
C60H96O30

> <MOLECULAR_WEIGHT>
1297.398

> <EXACT_MASS>
1296.598641691

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
186

> <JCHEM_AVERAGE_POLARIZABILITY>
134.29252583222873

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8a-(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 4-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-4.062117091333334

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.07402314047863

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.664577673977242

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216345401357

> <JCHEM_POLAR_SURFACE_AREA>
490.58000000000015

> <JCHEM_REFRACTIVITY>
297.44399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8a-(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 4-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.102   2.197   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.689   4.459   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.995   5.275   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.354   4.552   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.660   5.368   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.607   6.907   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.247   7.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.941   6.814   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.581   7.537   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.193   9.169   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.913   7.723   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.020   4.645   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.326   5.461   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      12.884   4.771   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.424   7.438   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.194   6.105   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      15.194   3.437   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      17.504   7.438   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      16.734   8.772   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      19.044  10.106   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      19.814   8.772   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      19.044   7.438   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      19.814   6.105   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      21.354   8.772   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      19.814  11.439   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      16.734  11.439   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      15.194  11.439   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      15.194   8.772   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      12.114   8.772   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      12.884  10.106   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      12.114  11.439   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      12.884  12.773   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.114  14.107   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      10.574  14.107   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       9.804  12.773   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      10.574  11.439   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       8.264  12.773   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       7.494  11.439   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       9.804  15.440   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      12.884  15.440   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      14.424  12.773   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      15.194  14.107   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      16.734  14.107   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      17.504  15.440   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      16.734  16.774   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      15.194  16.774   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      14.424  15.440   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      14.424  18.108   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      12.884  18.108   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      17.504  18.108   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      19.044  15.440   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      17.504  12.773   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4    9   44                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16   43                                             
CONECT   12   11    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17   42                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21   41                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   40                                                  
CONECT   24   23   19   25   39                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31                                                            
CONECT   37   30   38                                                       
CONECT   38   37                                                            
CONECT   39   24                                                            
CONECT   40   23                                                            
CONECT   41   20                                                            
CONECT   42   16                                                            
CONECT   43   11                                                            
CONECT   44    3   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   67                                                  
CONECT   50   49   51   66                                                  
CONECT   51   50   52   54                                                  
CONECT   52   51   47   53                                                  
CONECT   53   52                                                            
CONECT   54   51   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   64                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60   62                                                  
CONECT   60   59   55   61                                                  
CONECT   61   60                                                            
CONECT   62   59                                                            
CONECT   63   58                                                            
CONECT   64   57   65                                                       
CONECT   65   64                                                            
CONECT   66   50                                                            
CONECT   67   49   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   74                                                  
CONECT   70   69   71   79                                                  
CONECT   71   70   72   78                                                  
CONECT   72   71   73   77                                                  
CONECT   73   72   74   75                                                  
CONECT   74   73   69                                                       
CONECT   75   73   76                                                       
CONECT   76   75                                                            
CONECT   77   72                                                            
CONECT   78   71                                                            
CONECT   79   70   80                                                       
CONECT   80   79   81   85                                                  
CONECT   81   80   82   90                                                  
CONECT   82   81   83   89                                                  
CONECT   83   82   84   88                                                  
CONECT   84   83   85   86                                                  
CONECT   85   84   80                                                       
CONECT   86   84   87                                                       
CONECT   87   86                                                            
CONECT   88   83                                                            
CONECT   89   82                                                            
CONECT   90   81                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  198    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₉₆O₃₀

Average Mass

1297.3980 Da

Monoisotopic Mass

1296.59864 Da

IUPAC Name

8a-(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 4-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate

Traditional Name

8a-(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 4-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)([C@@H]5CC[C@@]34C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

InChI Identifier

InChI=1S/C60H96O30/c1-55(2)13-15-60(16-14-57(4)23(24(60)17-55)7-8-30-56(3)11-10-32(65)59(6,31(56)9-12-58(30,57)5)53(79)89-50-44(77)40(73)35(68)27(20-63)84-50)54(80)90-51-45(78)46(87-48-42(75)38(71)33(66)25(18-61)82-48)37(70)29(86-51)22-81-52-47(41(74)36(69)28(21-64)85-52)88-49-43(76)39(72)34(67)26(19-62)83-49/h7,24-52,61-78H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46-,47+,48-,49-,50-,51-,52+,56+,57+,58+,59-,60-/m0/s1

InChI Key

SHDCOAGAKQAHTD-QDZUSAFCSA-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
Gypsophila arabica	LOTUS Database	35616633
Gypsophila vaccaria	Plant	KNApSAcK

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
Steroid
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	-4.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	11.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	490.58 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	297.44 m³·mol⁻¹	ChemAxon
Polarizability	134.29 Å³	ChemAxon
Number of Rings	10	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

C00049025

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

102317031

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Moniuszko-Szajwaj B, Pecio L, Kowalczyk M, Simonet AM, Macias FA, Szumacher-Strabel M, Cieslak A, Oleszek W, Stochmal A: New triterpenoid saponins from the roots of Saponaria officinalis. Nat Prod Commun. 2013 Dec;8(12):1687-90. [PubMed:24555273 ]
Ma CH, Fan MS, Lin LP, Tang WD, Lou LG, Ding J, Huang CG: Cytotoxic triterpenoid saponins from Vaccaria segetalis. J Asian Nat Prod Res. 2008 Jan-Feb;10(1-2):177-84. doi: 10.1080/10286020701394381. [PubMed:18253886 ]

Showing NP-Card for (-)-Vaccaroside C (NP0082208)

MOL for NP0082208 ((-)-Vaccaroside C)

3D MOL for NP0082208 ((-)-Vaccaroside C)

3D SDF for NP0082208 ((-)-Vaccaroside C)

3D-SDF for NP0082208 ((-)-Vaccaroside C)

PDB for NP0082208 ((-)-Vaccaroside C)

3D PDB for NP0082208 ((-)-Vaccaroside C)

SMILES for NP0082208 ((-)-Vaccaroside C)

INCHI for NP0082208 ((-)-Vaccaroside C)

Structure for NP0082208 ((-)-Vaccaroside C)

3D Structure for NP0082208 ((-)-Vaccaroside C)