NP-MRD: Showing NP-Card for (+)-Theasaponin E4 (NP0072456)

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Record Information

Version

1.0

Created at

2022-04-28 17:48:07 UTC

Updated at

2022-04-28 17:48:07 UTC

NP-MRD ID

NP0072456

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Theasaponin E4

Description

(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(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,3R,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 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 E4 is found in Camellia sinensis . Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(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,3R,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.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219482D          

 86 94  0  0  1  0            999 V2000
    6.0770   -0.3020    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    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  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  2  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    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  1  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
    4.8395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1895    1.8414    0.0000 C   0  0  0  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
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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  2  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
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    2.3388    0.0000 O   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
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   -4.6480   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.4017   -0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4261   -1.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8855   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105   -2.4454    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
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  1  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
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 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 29 30  2  0  0  0  0
 26 31  1  6  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
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M  END

     RDKit          3D

176184  0  0  0  0  0  0  0  0999 V2000
   14.5786   -0.2723   -2.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0709    1.0026   -1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7957    1.1945   -1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3800    2.5001   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7974    0.1628   -1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0888   -0.9530   -2.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4790    0.4067   -1.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4180   -0.5356   -1.7909 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8830   -1.0106   -0.4658 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282219482D          

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   -2.5855   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3480   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    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
    2.6907    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
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306    1.4625    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9645    0.4125    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
  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0072456

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@@H](C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-33(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-34(59)79-25(3)63)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(65)21-78-52)84-50-39(70)35(66)28(64)20-77-50/h10-11,22,27-47,50-53,60,62,64-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1

> <INCHI_KEY>
SPWIJRUMNWQXEH-BQZATMRGSA-N

> <FORMULA>
C59H90O27

> <MOLECULAR_WEIGHT>
1231.342

> <EXACT_MASS>
1230.566947638

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
125.3171714610213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(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,3R,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

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
-1.0735077723333313

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.911942612220512

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.228676464918274

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791

> <JCHEM_POLAR_SURFACE_AREA>
423.57000000000016

> <JCHEM_REFRACTIVITY>
289.28919999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(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,3R,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                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.034   6.105   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.494   6.105   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.804   7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.850   4.366   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.136   2.104   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.676   2.104   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.446   0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.676  -0.564   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.136  -0.564   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.297  -2.095   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -10.083  -1.190   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -10.986   0.770   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.446   3.437   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.676   4.771   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.366  -4.565   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -7.136  -5.898   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.676  -5.898   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.277  -5.196   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.845  -2.600   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -10.077  -2.066   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -11.617  -2.066   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -9.405  -1.210   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.676  -3.231   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -9.446  -4.565   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -11.155  -3.934   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -11.756  -3.231   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -8.262  -3.580   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -10.986  -1.897   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -10.986  -4.565   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -9.446  -7.232   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      12.751   2.730   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      16.734   0.770   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
CONECT    1    2    6   85   86                                             
CONECT    2    1    3   78                                                  
CONECT    3    2    4   77                                                  
CONECT    4    3    5   14   75                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12   20   74                                             
CONECT   12   11    7   13   19                                             
CONECT   13   12   14                                                       
CONECT   14   13    4   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   12                                                            
CONECT   20   11   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   10   24   73                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   22   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   70                                                  
CONECT   35   34   36   69                                                  
CONECT   36   35   37   50                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43   39   45                                                  
CONECT   45   44                                                            
CONECT   46   43                                                            
CONECT   47   42                                                            
CONECT   48   41   49                                                       
CONECT   49   48                                                            
CONECT   50   36   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   68                                                  
CONECT   55   54   56   67                                                  
CONECT   56   55   51   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60   66                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   62   64                                                  
CONECT   62   61   63                                                       
CONECT   63   62   58                                                       
CONECT   64   61                                                            
CONECT   65   60                                                            
CONECT   66   59                                                            
CONECT   67   55                                                            
CONECT   68   54                                                            
CONECT   69   35                                                            
CONECT   70   34   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   23                                                            
CONECT   74   11                                                            
CONECT   75    4   76                                                       
CONECT   76   75                                                            
CONECT   77    3                                                            
CONECT   78    2   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82   84                                                  
CONECT   82   81   83                                                       
CONECT   83   82                                                            
CONECT   84   81                                                            
CONECT   85    1                                                            
CONECT   86    1                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  188    0
END

View in JSmol

Synonyms

Value

Source

(2S,3S,4S,5R,6R)-6-{[(3S,4S,4ar,6ar,6BS,8R,8as,9R,10R,12as,14ar,14BR)-8-(acetyloxy)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(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,3R,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-carboxylate

Generator

Chemical Formula

C₅₉H₉₀O₂₇

Average Mass

1231.3420 Da

Monoisotopic Mass

1230.56695 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@@H](C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C)OC(C)=O

InChI Identifier

InChI=1S/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-33(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-34(59)79-25(3)63)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(65)21-78-52)84-50-39(70)35(66)28(64)20-77-50/h10-11,22,27-47,50-53,60,62,64-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1

InChI Key

SPWIJRUMNWQXEH-BQZATMRGSA-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
Camellia sinensis	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
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
Enoate ester
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid
Acetal
Oxacycle
Carboxylic acid derivative
Polyol
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Carbonyl group
Primary alcohol
Aldehyde
Organic oxygen 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	0.87	ALOGPS
logP	-1.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	423.57 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	289.29 m³·mol⁻¹	ChemAxon
Polarizability	125.32 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

Not Available

Chemspider ID

9896971

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11722255

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Theasaponin E4 (NP0072456)

MOL for NP0072456 ((+)-Theasaponin E4)

3D MOL for NP0072456 ((+)-Theasaponin E4)

3D SDF for NP0072456 ((+)-Theasaponin E4)

3D-SDF for NP0072456 ((+)-Theasaponin E4)

PDB for NP0072456 ((+)-Theasaponin E4)

3D PDB for NP0072456 ((+)-Theasaponin E4)

SMILES for NP0072456 ((+)-Theasaponin E4)

INCHI for NP0072456 ((+)-Theasaponin E4)

Structure for NP0072456 ((+)-Theasaponin E4)

3D Structure for NP0072456 ((+)-Theasaponin E4)