NP-MRD: Showing NP-Card for Theasaponin H1 (NP0336497)

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Record Information

Version

2.0

Created at

2024-09-11 06:31:44 UTC

Updated at

2024-09-11 06:31:45 UTC

NP-MRD ID

NP0336497

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Theasaponin H1

Description

Theasaponin H1 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. Theasaponin H1 was first documented in 2013 (PMID: 23266730). Based on a literature review very few articles have been published on Theasaponin H1.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262309032D          

 87 95  0  0  0  0            999 V2000
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M  END


  Mrv2104 05262309032D          

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    3.3879    9.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    8.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    9.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465    9.2592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9590    9.9737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5465   10.6881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7215   10.6881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3090    9.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   11.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   11.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    9.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    8.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1981   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1981   -1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4836   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7691   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4836   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547   -1.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300    1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 43  1  6  0  0  0
 21 23  1  1  0  0  0
 23 24  2  0  0  0  0
 21 25  1  6  0  0  0
 18 26  1  1  0  0  0
 15 27  1  6  0  0  0
 14 28  1  1  0  0  0
 13 29  1  6  0  0  0
 10 30  1  1  0  0  0
  8 31  1  1  0  0  0
  5 32  1  6  0  0  0
  4 33  1  1  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  6 36  1  6  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 37 54  1  6  0  0  0
 42 66  1  1  0  0  0
 41 44  1  6  0  0  0
 40 45  1  1  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 52 55  1  6  0  0  0
 51 56  1  1  0  0  0
 50 57  1  1  0  0  0
 49 58  1  1  0  0  0
 58 59  1  0  0  0  0
 60 61  1  0  0  0  0
 60 65  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 68  1  1  0  0  0
 63 64  1  0  0  0  0
 63 67  1  1  0  0  0
 64 65  1  0  0  0  0
 64 78  1  0  0  0  0
 65 66  1  1  0  0  0
 69 70  1  0  0  0  0
 69 74  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 77  1  1  0  0  0
 72 73  1  0  0  0  0
 72 76  1  6  0  0  0
 73 74  1  0  0  0  0
 73 75  1  1  0  0  0
 70 78  1  6  0  0  0
 82 33  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 81 82  1  0  0  0  0
 81 83  1  0  0  0  0
 82 84  2  0  0  0  0
 32 85  1  0  0  0  0
 23 86  1  0  0  0  0
 86 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336497

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)C[C@H](OC(=O)C(\C)=C/C)[C@]1(CO)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC4O[C@@H]([C@@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)C5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(C(=O)OC)[C@]3([H])CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1/C58H90O26/c1-10-24(2)47(73)79-34-19-53(3,4)17-26-25-11-12-30-54(5)15-14-33(57(8,52(74)75-9)31(54)13-16-55(30,6)56(25,7)18-32(63)58(26,34)23-60)80-51-45(84-49-40(69)38(67)37(66)29(20-59)78-49)42(41(70)43(82-51)46(71)72)81-50-44(36(65)28(62)22-77-50)83-48-39(68)35(64)27(61)21-76-48/h10-11,26-45,48-51,59-70H,12-23H2,1-9H3,(H,71,72)/b24-10-/t26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44?,45+,48-,49-,50-,51?,54+,55+,56+,57-,58-/s2

> <INCHI_KEY>
WJYSPUWSERPACT-KHXRIWHUNA-N

> <FORMULA>
C58H90O26

> <MOLECULAR_WEIGHT>
1203.332

> <EXACT_MASS>
1202.572033018

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
174

> <JCHEM_AVERAGE_POLARIZABILITY>
123.95573299360248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.291126727333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.911942612136297

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1675633195303727

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726879792787916

> <JCHEM_POLAR_SURFACE_AREA>
406.5000000000001

> <JCHEM_REFRACTIVITY>
284.62470000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -9.680   3.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.014   2.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.014   1.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.680   0.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.346   1.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.346   2.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.013   3.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.013   0.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.679   1.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.679   2.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.679   5.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.013   5.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.345   3.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.345   5.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.012   5.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.012   2.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.678   3.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.678   5.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.678   8.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.012   7.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.344   5.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.344   7.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.989   5.170   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.323   5.940   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.233   4.453   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      -1.678   6.710   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0      -3.012   4.400   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      -4.345   6.710   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      -4.345   2.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.679   4.400   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.013  -0.990   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.346  -0.220   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -10.769  -0.539   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -12.347   3.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.014   4.400   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      -8.346   4.400   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0       2.323  10.560   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.323   9.020   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.657   8.250   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.991   9.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.990  10.560   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.657  11.330   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.989   8.250   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.324  11.330   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.324   8.250   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.658   9.020   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.324   6.710   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.897  13.216   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.384  13.615   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.473  12.526   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.075  11.038   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.587  10.640   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.498  11.729   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.989  11.330   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.189   9.152   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.164   9.949   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -4.961  12.924   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.783  15.102   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.270  15.501   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       6.324  12.870   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       7.658  13.640   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.658  15.180   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.324  15.950   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.990  15.180   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.990  13.640   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       3.657  12.870   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       6.324  17.490   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.991  15.950   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       1.347  17.284   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       2.887  17.284   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       3.657  18.618   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.887  19.951   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       1.347  19.951   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       0.577  18.617   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       0.577  21.285   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       3.657  21.285   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       5.197  18.618   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       3.657  15.950   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0     -13.436  -0.539   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -13.436  -2.079   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -12.103  -2.849   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -10.769  -2.079   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -12.103  -4.389   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -9.435  -2.849   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -8.346  -1.760   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       0.989   3.630   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0       2.323   2.860   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34   35                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6    8   32                                             
CONECT    6    1    7    5   36                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   13    7   30                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   29                                             
CONECT   14   11   15   13   28                                             
CONECT   15   14   18   20   27                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   26                                             
CONECT   19   20   22                                                       
CONECT   20   15   19                                                       
CONECT   21   18   22   23   25                                             
CONECT   22   19   21   43                                                  
CONECT   23   21   24   86                                                  
CONECT   24   23                                                            
CONECT   25   21                                                            
CONECT   26   18                                                            
CONECT   27   15                                                            
CONECT   28   14                                                            
CONECT   29   13                                                            
CONECT   30   10                                                            
CONECT   31    8                                                            
CONECT   32    5   85                                                       
CONECT   33    4   82                                                       
CONECT   34    2                                                            
CONECT   35    2                                                            
CONECT   36    6                                                            
CONECT   37   38   42   54                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42   44                                                  
CONECT   42   37   41   66                                                  
CONECT   43   22   38                                                       
CONECT   44   41                                                            
CONECT   45   40   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   49   53                                                       
CONECT   49   48   50   58                                                  
CONECT   50   49   51   57                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   53   55                                                  
CONECT   53   48   52   54                                                  
CONECT   54   37   53                                                       
CONECT   55   52                                                            
CONECT   56   51                                                            
CONECT   57   50                                                            
CONECT   58   49   59                                                       
CONECT   59   58                                                            
CONECT   60   61   65                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   68                                                  
CONECT   63   62   64   67                                                  
CONECT   64   63   65   78                                                  
CONECT   65   60   64   66                                                  
CONECT   66   42   65                                                       
CONECT   67   63                                                            
CONECT   68   62                                                            
CONECT   69   70   74                                                       
CONECT   70   69   71   78                                                  
CONECT   71   70   72   77                                                  
CONECT   72   71   73   76                                                  
CONECT   73   72   74   75                                                  
CONECT   74   69   73                                                       
CONECT   75   73                                                            
CONECT   76   72                                                            
CONECT   77   71                                                            
CONECT   78   64   70                                                       
CONECT   79   80                                                            
CONECT   80   79   81                                                       
CONECT   81   80   82   83                                                  
CONECT   82   33   81   84                                                  
CONECT   83   81                                                            
CONECT   84   82                                                            
CONECT   85   32                                                            
CONECT   86   23   87                                                       
CONECT   87   86                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  190    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₉₀O₂₆

Average Mass

1203.3320 Da

Monoisotopic Mass

1202.57203 Da

IUPAC Name

(2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)C[C@H](OC(=O)C(\C)=C/C)[C@]1(CO)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC4O[C@@H]([C@@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)C5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(C(=O)OC)[C@]3([H])CC[C@@]12C

InChI Identifier

InChI=1/C58H90O26/c1-10-24(2)47(73)79-34-19-53(3,4)17-26-25-11-12-30-54(5)15-14-33(57(8,52(74)75-9)31(54)13-16-55(30,6)56(25,7)18-32(63)58(26,34)23-60)80-51-45(84-49-40(69)38(67)37(66)29(20-59)78-49)42(41(70)43(82-51)46(71)72)81-50-44(36(65)28(62)22-77-50)83-48-39(68)35(64)27(61)21-76-48/h10-11,26-45,48-51,59-70H,12-23H2,1-9H3,(H,71,72)/b24-10-/t26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44?,45+,48-,49-,50-,51?,54+,55+,56+,57-,58-/s2

InChI Key

WJYSPUWSERPACT-KHXRIWHUNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Pyran
Oxane
Fatty acyl
Hydroxy acid
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Carboxylic acid
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	-0.29	ChemAxon
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	406.5 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	284.62 m³·mol⁻¹	ChemAxon
Polarizability	123.96 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00032341

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li N, Ma ZJ, Chu Y, Wang Y, Li X: Phytochemical analysis of the triterpenoids with cytotoxicity and QR inducing properties from the total tea seed saponin of Camellia sinensis. Fitoterapia. 2013 Jan;84:321-5. doi: 10.1016/j.fitote.2012.12.022. Epub 2012 Dec 22. [PubMed:23266730 ]

Showing NP-Card for Theasaponin H1 (NP0336497)

MOL for NP0336497 (Theasaponin H1)

3D MOL for NP0336497 (Theasaponin H1)

3D SDF for NP0336497 (Theasaponin H1)

3D-SDF for NP0336497 (Theasaponin H1)

PDB for NP0336497 (Theasaponin H1)

3D PDB for NP0336497 (Theasaponin H1)

SMILES for NP0336497 (Theasaponin H1)

INCHI for NP0336497 (Theasaponin H1)

Structure for NP0336497 (Theasaponin H1)

3D Structure for NP0336497 (Theasaponin H1)