NP-MRD: Showing NP-Card for (+)-Physenoside S6 (NP0081881)

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Record Information

Version

2.0

Created at

2022-04-29 02:57:11 UTC

Updated at

2022-04-29 02:57:11 UTC

NP-MRD ID

NP0081881

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Physenoside S6

Description

(2S,3R,4R,5R)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-[(9-oxo-16-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}hexadecanoyl)oxy]oxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as 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. (+)-Physenoside S6 is found in Physena sessiliflora . Based on a literature review very few articles have been published on (2S,3R,4R,5R)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-[(9-oxo-16-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}hexadecanoyl)oxy]oxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204572D          

111121  0  0  1  0            999 V2000
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  2  1  1  1  0  0  0
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  4  5  1  0  0  0  0
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106111  1  1  0  0  0
M  END

     RDKit          3D

239249  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292204572D          

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   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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106111  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0081881

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)OC[C@@H](OC(=O)CCCCCCCC(=O)CCCCCCCO[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C78H128O33/c1-39-60(107-66-57(93)52(88)45(85)34-101-66)55(91)59(95)67(104-39)109-62-61(108-70-63(96)78(98,37-81)38-103-70)47(105-50(86)20-16-12-8-10-14-18-40(82)19-15-11-9-13-17-29-99-65-56(92)51(87)44(84)33-100-65)35-102-69(62)111-71(97)77-27-25-72(2,3)30-42(77)41-21-22-49-73(4)31-43(83)64(110-68-58(94)54(90)53(89)46(32-79)106-68)74(5,36-80)48(73)23-24-76(49,7)75(41,6)26-28-77/h21,39,42-49,51-70,79-81,83-85,87-96,98H,8-20,22-38H2,1-7H3/t39-,42-,43-,44+,45+,46+,47+,48+,49+,51+,52-,53+,54-,55+,56+,57+,58+,59+,60-,61+,62+,63-,64-,65+,66-,67-,68-,69-,70-,73-,74-,75+,76+,77-,78+/m0/s1

> <INCHI_KEY>
SBBJLVYIYDCBPA-DSKQQXHDSA-N

> <FORMULA>
C78H128O33

> <MOLECULAR_WEIGHT>
1593.849

> <EXACT_MASS>
1592.833786582

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
239

> <JCHEM_AVERAGE_POLARIZABILITY>
173.2510945883685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-[(9-oxo-16-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}hexadecanoyl)oxy]oxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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>
1.53

> <JCHEM_LOGP>
0.8543212866666675

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.909949630135975

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.487860959151067

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786206109623594

> <JCHEM_POLAR_SURFACE_AREA>
515.1100000000001

> <JCHEM_REFRACTIVITY>
382.2455999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-[(9-oxo-16-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}hexadecanoyl)oxy]oxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.670  -8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337 -10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.004 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.820 -12.086   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.543 -10.834   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.670   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.521   1.306   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.798   0.054   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -11.075   1.413   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -14.670   2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -16.004   3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -17.338   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -18.672   3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -17.338   5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -14.670   5.390   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -17.338   6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -20.005   5.390   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -20.005   2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -21.339   3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -17.338   0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.805  -6.321   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -14.670 -20.790   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -12.003 -23.870   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -14.670 -25.410   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -17.338 -23.870   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -14.670 -19.250   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -7.841 -18.472   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -6.335 -18.792   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -5.565 -17.458   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -6.595 -16.314   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -6.480 -20.325   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      -5.098 -19.710   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -3.685 -19.098   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -8.611 -19.805   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      18.672 -13.860   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0      16.004 -16.940   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      18.672 -18.480   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      21.339 -16.940   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4    9   44                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16   43                                             
CONECT   12   11    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17   42                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21   41                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34                                                            
CONECT   36   33                                                            
CONECT   37   32                                                            
CONECT   38   31   39                                                       
CONECT   39   38                                                            
CONECT   40   22                                                            
CONECT   41   20                                                            
CONECT   42   16                                                            
CONECT   43   11                                                            
CONECT   44    3   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   83                                                  
CONECT   51   50   52   73                                                  
CONECT   52   51   47   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56   72                                                  
CONECT   56   55   57   71                                                  
CONECT   57   56   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58   54                                                       
CONECT   60   58                                                            
CONECT   61   57   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67   69                                                  
CONECT   67   66   62   68                                                  
CONECT   68   67                                                            
CONECT   69   66                                                            
CONECT   70   65                                                            
CONECT   71   56                                                            
CONECT   72   55                                                            
CONECT   73   51   74                                                       
CONECT   74   73   75   78                                                  
CONECT   75   74   76   82                                                  
CONECT   76   75   77   79   80                                             
CONECT   77   76   78                                                       
CONECT   78   77   74                                                       
CONECT   79   76                                                            
CONECT   80   76   81                                                       
CONECT   81   80                                                            
CONECT   82   75                                                            
CONECT   83   50   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102  104  108                                                  
CONECT  104  103  105                                                       
CONECT  105  104  106                                                       
CONECT  106  105  107  111                                                  
CONECT  107  106  108  110                                                  
CONECT  108  107  103  109                                                  
CONECT  109  108                                                            
CONECT  110  107                                                            
CONECT  111  106                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  242    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₇₈H₁₂₈O₃₃

Average Mass

1593.8490 Da

Monoisotopic Mass

1592.83379 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)OC[C@@H](OC(=O)CCCCCCCC(=O)CCCCCCCO[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C78H128O33/c1-39-60(107-66-57(93)52(88)45(85)34-101-66)55(91)59(95)67(104-39)109-62-61(108-70-63(96)78(98,37-81)38-103-70)47(105-50(86)20-16-12-8-10-14-18-40(82)19-15-11-9-13-17-29-99-65-56(92)51(87)44(84)33-100-65)35-102-69(62)111-71(97)77-27-25-72(2,3)30-42(77)41-21-22-49-73(4)31-43(83)64(110-68-58(94)54(90)53(89)46(32-79)106-68)74(5,36-80)48(73)23-24-76(49,7)75(41,6)26-28-77/h21,39,42-49,51-70,79-81,83-85,87-96,98H,8-20,22-38H2,1-7H3/t39-,42-,43-,44+,45+,46+,47+,48+,49+,51+,52-,53+,54-,55+,56+,57+,58+,59+,60-,61+,62+,63-,64-,65+,66-,67-,68-,69-,70-,73-,74-,75+,76+,77-,78+/m0/s1

InChI Key

SBBJLVYIYDCBPA-DSKQQXHDSA-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
Physena sessiliflora	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
12-alpha-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
Steroid
Fatty acyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acid ester
Fatty acyl
Oxane
Dicarboxylic acid or derivatives
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.53	ALOGPS
logP	0.85	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.49	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	515.11 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	382.25 m³·mol⁻¹	ChemAxon
Polarizability	173.25 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162801774

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Physenoside S6 (NP0081881)

MOL for NP0081881 ((+)-Physenoside S6)

3D MOL for NP0081881 ((+)-Physenoside S6)

3D SDF for NP0081881 ((+)-Physenoside S6)

3D-SDF for NP0081881 ((+)-Physenoside S6)

PDB for NP0081881 ((+)-Physenoside S6)

3D PDB for NP0081881 ((+)-Physenoside S6)

SMILES for NP0081881 ((+)-Physenoside S6)

INCHI for NP0081881 ((+)-Physenoside S6)

Structure for NP0081881 ((+)-Physenoside S6)

3D Structure for NP0081881 ((+)-Physenoside S6)