NP-MRD: Showing NP-Card for Floratheasaponin J (NP0086316)

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Record Information

Version

1.0

Created at

2022-04-29 06:38:00 UTC

Updated at

2022-04-29 06:38:00 UTC

NP-MRD ID

NP0086316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Floratheasaponin J

Description

Floratheasaponin J is found in Camellia sinensis .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208382D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304292208382D          

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    7.0638   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.9750   -0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2513   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4888   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3138    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5513   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0763   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -4.2059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4044   -3.8678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0202   -3.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9638   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -4.9204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5513   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7263   -6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   -4.2059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2513   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -4.2059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6013   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4763   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    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
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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 23 24  1  6  0  0  0
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 29 31  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  1  0  0  0
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 90 92  1  0  0  0  0
  2 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086316

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C62H96O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-64)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-54-40(72)38(70)37(69)31(21-63)82-54)42(41(73)43(85-56)50(76)77)84-55-44(36(68)30(66)23-81-55)86-53-39(71)35(67)29(65)22-80-53/h12-14,28-49,53-56,63-75H,15-24H2,1-11H3,(H,76,77)/b25-12?,26-13+/t28-,29+,30-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,48-,49-,53-,54-,55-,56+,59-,60+,61-,62-/m0/s1

> <INCHI_KEY>
PGWPRNGBVSFHFT-KLNZATETSA-N

> <FORMULA>
C62H96O27

> <MOLECULAR_WEIGHT>
1273.423

> <EXACT_MASS>
1272.613897831

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
185

> <JCHEM_AVERAGE_POLARIZABILITY>
131.1902002568508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(2-methylbut-2-enoyl)oxy]-9-{[(2E)-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>
1.48

> <JCHEM_LOGP>
0.7462315583333322

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.9119426126771

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3020643312219327

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791

> <JCHEM_POLAR_SURFACE_AREA>
426.7300000000001

> <JCHEM_REFRACTIVITY>
304.38320000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(2-methylbut-2-enoyl)oxy]-9-{[(2E)-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                                 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       7.119  -5.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.833  -6.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.256  -3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.486  -5.184   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.946  -5.184   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.176  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.176  -6.517   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.636  -6.517   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.256  -6.517   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.796  -1.183   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.256  -1.183   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.486   0.151   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.256   1.485   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.946   0.151   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.176   1.485   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.486  -2.516   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -1.183   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.106   0.151   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.037   0.349   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.186   0.151   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.887  -0.985   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      18.576  -3.850   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.078  -1.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.793  -1.990   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.656  -3.850   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      22.426  -5.184   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.966  -5.184   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      24.736  -3.850   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      26.276  -3.850   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      27.046  -2.516   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      28.586  -2.516   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.356  -1.183   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      28.586   0.151   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      29.356  -3.850   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      30.896  -3.850   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      28.586  -5.184   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      29.993  -5.810   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      27.046  -5.184   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      27.207  -6.715   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      24.736  -6.517   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      26.276  -6.517   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      27.046  -7.851   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      28.755  -7.220   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      30.194  -6.445   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      31.527  -6.686   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      29.356  -6.517   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      30.896  -6.517   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      28.586  -7.851   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      29.819  -6.929   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      28.725  -9.016   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      27.955  -7.682   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      30.265  -9.016   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      31.666  -7.851   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      29.356  -9.185   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      30.896  -9.185   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      28.586 -10.518   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      29.356 -11.852   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      27.046 -10.518   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      26.276  -9.185   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      23.966  -7.851   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      24.736  -9.185   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      22.426  -7.851   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      21.656  -9.185   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      20.116  -9.185   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      22.426 -10.518   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      21.656  -6.517   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      16.266  -5.184   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   86  H   UNK     0      13.956  -3.850   0.000  0.00  0.00           H+0
HETATM   87  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM   91  H   UNK     0      11.646  -5.184   0.000  0.00  0.00           H+0
HETATM   92  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   92                                             
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    6                                                            
CONECT   12    4   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14                                                            
CONECT   20   12   21   23   90                                             
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   89                                             
CONECT   28   27                                                            
CONECT   29   27   30   31   85                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   83                                             
CONECT   34   33                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39   81                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   80                                                  
CONECT   41   40   42   54                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   43   53                                                  
CONECT   53   52                                                            
CONECT   54   41   55   74                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   73                                                  
CONECT   57   56   58   68                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   67                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   59                                                       
CONECT   68   57   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   56                                                       
CONECT   74   54   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   80                                                  
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   76   40                                                       
CONECT   81   38   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   33   84   85                                             
CONECT   84   83                                                            
CONECT   85   83   29   86   87                                             
CONECT   86   85                                                            
CONECT   87   85   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   27   90                                                  
CONECT   90   89   20   91   92                                             
CONECT   91   90                                                            
CONECT   92   90    2                                                       
MASTER        0    0    0    0    0    0    0    0   92    0  200    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₉₆O₂₇

Average Mass

1273.4230 Da

Monoisotopic Mass

1272.61390 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(2-methylbut-2-enoyl)oxy]-9-{[(2E)-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

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(2-methylbut-2-enoyl)oxy]-9-{[(2E)-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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C62H96O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-64)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-54-40(72)38(70)37(69)31(21-63)82-54)42(41(73)43(85-56)50(76)77)84-55-44(36(68)30(66)23-81-55)86-53-39(71)35(67)29(65)22-80-53/h12-14,28-49,53-56,63-75H,15-24H2,1-11H3,(H,76,77)/b25-12?,26-13+/t28-,29+,30-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,48-,49-,53-,54-,55-,56+,59-,60+,61-,62-/m0/s1

InChI Key

PGWPRNGBVSFHFT-KLNZATETSA-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

Classification

Not classified

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	1.48	ALOGPS
logP	0.75	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	426.73 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	304.38 m³·mol⁻¹	ChemAxon
Polarizability	131.19 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

Not Available

References

General References

Not Available

Showing NP-Card for Floratheasaponin J (NP0086316)

MOL for NP0086316 (Floratheasaponin J)

3D MOL for NP0086316 (Floratheasaponin J)

3D SDF for NP0086316 (Floratheasaponin J)

3D-SDF for NP0086316 (Floratheasaponin J)

PDB for NP0086316 (Floratheasaponin J)

3D PDB for NP0086316 (Floratheasaponin J)

SMILES for NP0086316 (Floratheasaponin J)

INCHI for NP0086316 (Floratheasaponin J)

Structure for NP0086316 (Floratheasaponin J)

3D Structure for NP0086316 (Floratheasaponin J)