NP-MRD: Showing NP-Card for (-)-Scabiosaponin K (NP0079295)

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Record Information

Version

2.0

Created at

2022-04-29 00:19:43 UTC

Updated at

2022-04-29 00:19:43 UTC

NP-MRD ID

NP0079295

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Scabiosaponin K

Description

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (1S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-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 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (-)-Scabiosaponin K is found in Scabiosa tschiliensis. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (1S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-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.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202192D          

 95105  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
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  1  6  1  0  0  0  0
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  8  7  1  6  0  0  0
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  9 10  1  0  0  0  0
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  8 13  1  0  0  0  0
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 15 20  1  0  0  0  0
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M  END

     RDKit          3D

199209  0  0  0  0  0  0  0  0999 V2000
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 28129  1  0
 28130  1  0
 28131  1  0
 29132  1  0
 29133  1  0
 30134  1  0
 30135  1  0
 57157  1  0
 57158  1  0
 58159  1  0
 58160  1  0
 60161  1  0
 60162  1  0
 60163  1  0
 35136  1  1
 37137  1  1
 38138  1  0
 38139  1  0
 40140  1  1
 42141  1  1
 43142  1  0
 43143  1  0
 44144  1  0
 45145  1  6
 46146  1  0
 47147  1  1
 48148  1  0
 49149  1  6
 50150  1  0
 51151  1  6
 52152  1  0
 53153  1  1
 54154  1  0
 55155  1  1
 56156  1  0
 62164  1  0
 62165  1  0
 62166  1  0
 63167  1  0
 63168  1  0
 63169  1  0
 70176  1  1
 71177  1  0
 72178  1  1
 74179  1  1
 76180  1  0
 76181  1  0
 77182  1  6
 79183  1  6
 81184  1  6
 82185  1  0
 82186  1  0
 83187  1  0
 84188  1  1
 85189  1  0
 86190  1  1
 87191  1  0
 88192  1  6
 89193  1  0
 90194  1  1
 91195  1  0
 92196  1  6
 93197  1  0
 94198  1  6
 95199  1  0
M  END


  Mrv1652304292202192D          

 95105  0  0  1  0            999 V2000
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    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  2  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
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 31 30  1  6  0  0  0
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 86 88  1  6  0  0  0
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 56 93  1  6  0  0  0
 51 94  1  1  0  0  0
  2 95  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0079295

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5[C@H](O)C(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C64H104O31/c1-24-35(68)49(93-53-44(77)40(73)30(23-86-53)90-54-46(79)42(75)38(71)28(20-66)89-54)48(81)56(87-24)94-50-36(69)26(67)21-84-57(50)92-33-12-13-61(6)31(60(33,4)5)11-14-63(8)32(61)10-9-25-34-51(82)59(2,3)15-17-64(34,18-16-62(25,63)7)58(83)95-55-47(80)43(76)39(72)29(91-55)22-85-52-45(78)41(74)37(70)27(19-65)88-52/h9,24,26-57,65-82H,10-23H2,1-8H3/t24-,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+,53-,54-,55-,56-,57-,61-,62+,63+,64-/m0/s1

> <INCHI_KEY>
WEMCBBYUJYFGFQ-WREASFKDSA-N

> <FORMULA>
C64H104O31

> <MOLECULAR_WEIGHT>
1369.505

> <EXACT_MASS>
1368.656156569

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
199

> <JCHEM_AVERAGE_POLARIZABILITY>
141.65825522121196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (1S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-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>
-0.02

> <JCHEM_LOGP>
-3.3726903746666688

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.998076441099494

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.609092204520682

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6790257323792943

> <JCHEM_POLAR_SURFACE_AREA>
491.9700000000002

> <JCHEM_REFRACTIVITY>
316.0919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (1S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-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                                 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  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.964  -0.564   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.344  -3.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.034  -4.565   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.804  -5.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.344  -5.898   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.114  -7.232   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.034  -7.232   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.494  -4.565   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.724  -5.898   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.184  -5.898   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414  -7.232   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.184  -8.566   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.724  -8.566   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.494  -7.232   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.414  -9.899   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.184 -11.233   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.724 -11.233   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.494 -12.567   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.724 -13.900   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.184 -13.900   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.414 -12.567   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.874 -12.567   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.414 -15.234   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.494 -15.234   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.034 -12.567   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.804 -13.900   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.874  -7.232   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.414  -4.565   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.034  -1.897   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.654  -4.565   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -2.516   4.771   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       1.334   6.105   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -0.206   8.772   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      -4.826   6.105   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -5.596   7.438   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      -7.136   7.438   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -7.906   8.772   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -9.446   8.772   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -10.216   7.438   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -9.446   6.105   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -7.906   6.105   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0     -10.216   4.771   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0     -11.756   4.771   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0     -11.756   7.438   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0     -10.216  10.106   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -7.136  10.106   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   52   95                                             
CONECT    3    2    4   49                                                  
CONECT    4    3    5   47   48                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   46                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   44                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19                                                            
CONECT   22   18                                                            
CONECT   23   17   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   43                                                  
CONECT   26   25   27   42                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   35                                                            
CONECT   39   34                                                            
CONECT   40   33   41                                                       
CONECT   41   40                                                            
CONECT   42   26                                                            
CONECT   43   25                                                            
CONECT   44   16                                                            
CONECT   45   12                                                            
CONECT   46   11                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    3   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   56   94                                             
CONECT   52   51    2   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   51   57   93                                             
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   64   68                                             
CONECT   60   59   55   61                                                  
CONECT   61   60   62   67                                                  
CONECT   62   61   63   65   66                                             
CONECT   63   62   64                                                       
CONECT   64   63   59                                                       
CONECT   65   62                                                            
CONECT   66   62                                                            
CONECT   67   61                                                            
CONECT   68   59   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70   72   76                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74   80                                                  
CONECT   74   73   75   79                                                  
CONECT   75   74   76   78                                                  
CONECT   76   75   71   77                                                  
CONECT   77   76                                                            
CONECT   78   75                                                            
CONECT   79   74                                                            
CONECT   80   73   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83   87                                                  
CONECT   83   82   84   92                                                  
CONECT   84   83   85   91                                                  
CONECT   85   84   86   90                                                  
CONECT   86   85   87   88                                                  
CONECT   87   86   82                                                       
CONECT   88   86   89                                                       
CONECT   89   88                                                            
CONECT   90   85                                                            
CONECT   91   84                                                            
CONECT   92   83                                                            
CONECT   93   56                                                            
CONECT   94   51                                                            
CONECT   95    2                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  210    0
END

View in JSmol

Synonyms

Value

Source

(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (1S,4ar,6as,6BR,8ar,10S,12ar,12BR,14BS)-10-{[(2S,3R,4S,5R)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-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

C₆₄H₁₀₄O₃₁

Average Mass

1369.5050 Da

Monoisotopic Mass

1368.65616 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5[C@H](O)C(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O

InChI Identifier

InChI=1S/C64H104O31/c1-24-35(68)49(93-53-44(77)40(73)30(23-86-53)90-54-46(79)42(75)38(71)28(20-66)89-54)48(81)56(87-24)94-50-36(69)26(67)21-84-57(50)92-33-12-13-61(6)31(60(33,4)5)11-14-63(8)32(61)10-9-25-34-51(82)59(2,3)15-17-64(34,18-16-62(25,63)7)58(83)95-55-47(80)43(76)39(72)29(91-55)22-85-52-45(78)41(74)37(70)27(19-65)88-52/h9,24,26-57,65-82H,10-23H2,1-8H3/t24-,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+,53-,54-,55-,56-,57-,61-,62+,63+,64-/m0/s1

InChI Key

WEMCBBYUJYFGFQ-WREASFKDSA-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
Scabiosa tschiliensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oligosaccharide
O-glycosyl compound
Glycosyl compound
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	-0.02	ALOGPS
logP	-3.4	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	491.97 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	316.09 m³·mol⁻¹	ChemAxon
Polarizability	141.66 Å³	ChemAxon
Number of Rings	11	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

162979316

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Scabiosaponin K (NP0079295)

MOL for NP0079295 ((-)-Scabiosaponin K)

3D MOL for NP0079295 ((-)-Scabiosaponin K)

3D SDF for NP0079295 ((-)-Scabiosaponin K)

3D-SDF for NP0079295 ((-)-Scabiosaponin K)

PDB for NP0079295 ((-)-Scabiosaponin K)

3D PDB for NP0079295 ((-)-Scabiosaponin K)

SMILES for NP0079295 ((-)-Scabiosaponin K)

INCHI for NP0079295 ((-)-Scabiosaponin K)

Structure for NP0079295 ((-)-Scabiosaponin K)

3D Structure for NP0079295 ((-)-Scabiosaponin K)