NP-MRD: Showing NP-Card for Clematomandshurica saponin B (NP0140635)

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Record Information

Version

1.0

Created at

2022-06-29 21:44:11 UTC

Updated at

2022-06-29 21:44:11 UTC

NP-MRD ID

NP0140635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Clematomandshurica saponin B

Description

CLEMATOMANDSHURICA SAPONIN B 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. Based on a literature review very few articles have been published on CLEMATOMANDSHURICA SAPONIN B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306292223442D          

138152  0  0  1  0            999 V2000
   20.9270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3138  1  6  0  0  0
M  END


  Mrv1652306292223442D          

138152  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0140635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](O[C@@H]5[C@@H](O)[C@@H](O)CO[C@H]5O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@@H]8CC(C)(C)CC[C@@]8(CC[C@@]76C)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C92H142O46/c1-34-52(98)59(105)66(112)77(124-34)121-32-46-57(103)62(108)76(133-51(97)17-13-37-12-15-42(119-11)40(95)26-37)85(131-46)135-73-44(29-94)128-81(70(116)64(73)110)129-47-33-123-79(65(111)58(47)104)136-74-54(100)36(3)126-83(71(74)117)137-75-55(101)41(96)30-120-84(75)132-50-19-20-89(8)48(88(50,6)7)18-21-91(10)49(89)16-14-38-39-27-87(4,5)22-24-92(39,25-23-90(38,91)9)86(118)138-82-68(114)61(107)56(102)45(130-82)31-122-78-69(115)63(109)72(43(28-93)127-78)134-80-67(113)60(106)53(99)35(2)125-80/h12-15,17,26,34-36,39,41,43-50,52-85,93-96,98-117H,16,18-25,27-33H2,1-11H3/b17-13+/t34-,35-,36-,39-,41-,43+,44+,45+,46+,47+,48-,49+,50-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-,82-,83-,84-,85-,89-,90+,91+,92-/m0/s1

> <INCHI_KEY>
NMYXWQYOXWOLSB-ZSBIDDPTSA-N

> <FORMULA>
C92H142O46

> <MOLECULAR_WEIGHT>
1984.102

> <EXACT_MASS>
1982.877227092

> <JCHEM_ACCEPTOR_COUNT>
44

> <JCHEM_ATOM_COUNT>
280

> <JCHEM_AVERAGE_POLARIZABILITY>
203.13318137767317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-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>
1.13

> <JCHEM_LOGP>
-2.865865910666665

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.528183291781204

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.814379962978785

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9472037545191663

> <JCHEM_POLAR_SURFACE_AREA>
704.2600000000004

> <JCHEM_REFRACTIVITY>
456.8177999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-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                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      39.064   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      37.524   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.754   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.214   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.444   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.214   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      36.754   3.437   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      34.444   4.771   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      35.214   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.444   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.214   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.444  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.904  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.134   8.772   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      32.904   7.438   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      30.594   8.772   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      29.824   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.284   7.438   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      27.514   6.105   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      28.284   4.771   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.824   4.771   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.594   6.105   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      32.134   6.105   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      30.594   3.437   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      27.514   3.437   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      25.974   3.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.204   2.104   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      23.664   2.104   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      22.894   3.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.664   4.771   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.204   4.771   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      25.974   6.105   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      22.894   6.105   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -0.206   6.105   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      -0.206   8.772   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -0.976  10.106   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      -0.206  11.439   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -0.976  12.773   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -0.206  14.107   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       1.334  14.107   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       2.104  12.773   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0       1.334  11.439   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0       3.644  12.773   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0       4.414  11.439   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       2.104  15.440   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0       3.644  15.440   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       4.414  16.774   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       5.954  16.774   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       6.724  15.440   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       5.954  14.107   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0       4.414  14.107   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0       6.724  12.773   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0       8.264  15.440   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0       6.724  18.108   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       3.644  18.108   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      -0.976  15.440   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      -2.516  12.773   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      -3.286   3.437   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0      21.354  -1.897   0.000  0.00  0.00           C+0
HETATM  117  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM  118  C   UNK     0      27.514   8.772   0.000  0.00  0.00           C+0
HETATM  119  O   UNK     0      25.974   8.772   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      32.134  11.439   0.000  0.00  0.00           O+0
HETATM  121  C   UNK     0      32.904  12.773   0.000  0.00  0.00           C+0
HETATM  122  O   UNK     0      34.444  12.773   0.000  0.00  0.00           O+0
HETATM  123  C   UNK     0      32.134  14.107   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0      32.904  15.440   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0      32.134  16.774   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0      30.594  16.774   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0      29.824  18.108   0.000  0.00  0.00           C+0
HETATM  128  C   UNK     0      30.594  19.442   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0      32.134  19.442   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0      32.904  18.108   0.000  0.00  0.00           C+0
HETATM  131  O   UNK     0      29.824  20.775   0.000  0.00  0.00           O+0
HETATM  132  C   UNK     0      28.284  20.775   0.000  0.00  0.00           C+0
HETATM  133  O   UNK     0      28.284  18.108   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0      35.214  11.439   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0      36.754   8.772   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0      32.904   2.104   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0      34.444  -0.564   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0      37.524  -0.564   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4  138                                                  
CONECT    4    3    5  137                                                  
CONECT    5    4    6  136                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12  135                                                  
CONECT   12   11   13  134                                                  
CONECT   13   12   14  120                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19  118                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   26   32                                                  
CONECT   32   31                                                            
CONECT   33   30                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37  117                                                  
CONECT   37   36   38  116                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   35   41                                                  
CONECT   41   40                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45  115                                                  
CONECT   45   44   46  114                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   61  113                                             
CONECT   54   53   55   58                                                  
CONECT   55   54   50   56   57                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   54   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   65  112                                             
CONECT   61   60   53   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   60   66  111                                             
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   73   76                                             
CONECT   69   68   64   70                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   74   75                                             
CONECT   72   71   73                                                       
CONECT   73   72   68                                                       
CONECT   74   71                                                            
CONECT   75   71                                                            
CONECT   76   68   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79                                                       
CONECT   79   78   80   84                                                  
CONECT   80   79   81  110                                                  
CONECT   81   80   82  109                                                  
CONECT   82   81   83  108                                                  
CONECT   83   82   84   85                                                  
CONECT   84   83   79                                                       
CONECT   85   83   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88   92                                                  
CONECT   88   87   89  107                                                  
CONECT   89   88   90  106                                                  
CONECT   90   89   91   95                                                  
CONECT   91   90   92   93                                                  
CONECT   92   91   87                                                       
CONECT   93   91   94                                                       
CONECT   94   93                                                            
CONECT   95   90   96                                                       
CONECT   96   95   97  101                                                  
CONECT   97   96   98  105                                                  
CONECT   98   97   99  104                                                  
CONECT   99   98  100  103                                                  
CONECT  100   99  101  102                                                  
CONECT  101  100   96                                                       
CONECT  102  100                                                            
CONECT  103   99                                                            
CONECT  104   98                                                            
CONECT  105   97                                                            
CONECT  106   89                                                            
CONECT  107   88                                                            
CONECT  108   82                                                            
CONECT  109   81                                                            
CONECT  110   80                                                            
CONECT  111   65                                                            
CONECT  112   60                                                            
CONECT  113   53                                                            
CONECT  114   45                                                            
CONECT  115   44                                                            
CONECT  116   37                                                            
CONECT  117   36                                                            
CONECT  118   18  119                                                       
CONECT  119  118                                                            
CONECT  120   13  121                                                       
CONECT  121  120  122  123                                                  
CONECT  122  121                                                            
CONECT  123  121  124                                                       
CONECT  124  123  125                                                       
CONECT  125  124  126  130                                                  
CONECT  126  125  127                                                       
CONECT  127  126  128  133                                                  
CONECT  128  127  129  131                                                  
CONECT  129  128  130                                                       
CONECT  130  129  125                                                       
CONECT  131  128  132                                                       
CONECT  132  131                                                            
CONECT  133  127                                                            
CONECT  134   12                                                            
CONECT  135   11                                                            
CONECT  136    5                                                            
CONECT  137    4                                                            
CONECT  138    3                                                            
MASTER        0    0    0    0    0    0    0    0  138    0  304    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₉₂H₁₄₂O₄₆

Average Mass

1984.1020 Da

Monoisotopic Mass

1982.87723 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](O[C@@H]5[C@@H](O)[C@@H](O)CO[C@H]5O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@@H]8CC(C)(C)CC[C@@]8(CC[C@@]76C)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C92H142O46/c1-34-52(98)59(105)66(112)77(124-34)121-32-46-57(103)62(108)76(133-51(97)17-13-37-12-15-42(119-11)40(95)26-37)85(131-46)135-73-44(29-94)128-81(70(116)64(73)110)129-47-33-123-79(65(111)58(47)104)136-74-54(100)36(3)126-83(71(74)117)137-75-55(101)41(96)30-120-84(75)132-50-19-20-89(8)48(88(50,6)7)18-21-91(10)49(89)16-14-38-39-27-87(4,5)22-24-92(39,25-23-90(38,91)9)86(118)138-82-68(114)61(107)56(102)45(130-82)31-122-78-69(115)63(109)72(43(28-93)127-78)134-80-67(113)60(106)53(99)35(2)125-80/h12-15,17,26,34-36,39,41,43-50,52-85,93-96,98-117H,16,18-25,27-33H2,1-11H3/b17-13+/t34-,35-,36-,39-,41-,43+,44+,45+,46+,47+,48-,49+,50-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-,82-,83-,84-,85-,89-,90+,91+,92-/m0/s1

InChI Key

NMYXWQYOXWOLSB-ZSBIDDPTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Oxane
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Ether
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Primary alcohol
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

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

10166649

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11994182

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Clematomandshurica saponin B (NP0140635)

MOL for NP0140635 (Clematomandshurica saponin B)

3D MOL for NP0140635 (Clematomandshurica saponin B)

3D SDF for NP0140635 (Clematomandshurica saponin B)

3D-SDF for NP0140635 (Clematomandshurica saponin B)

PDB for NP0140635 (Clematomandshurica saponin B)

3D PDB for NP0140635 (Clematomandshurica saponin B)

SMILES for NP0140635 (Clematomandshurica saponin B)

INCHI for NP0140635 (Clematomandshurica saponin B)

Structure for NP0140635 (Clematomandshurica saponin B)

3D Structure for NP0140635 (Clematomandshurica saponin B)