NP-MRD: Showing NP-Card for (+)-Notoginsenoside Q (NP0071550)

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Record Information

Version

2.0

Created at

2022-04-28 16:55:02 UTC

Updated at

2022-04-28 16:55:02 UTC

NP-MRD ID

NP0071550

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Notoginsenoside Q

Description

(2R,3S,4S,5R,6S)-2-({[(2S,3S,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-6-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}oxane-3,4,5-triol 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. (+)-Notoginsenoside Q is found in Panax notoginseng and Panax pseudo-ginseng var.notoginseng . Based on a literature review very few articles have been published on (2R,3S,4S,5R,6S)-2-({[(2S,3S,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-6-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218552D          

 93102  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3461    1.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718    3.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2388   10.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7306    5.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5914    2.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232    3.2699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9354    3.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2157    2.3487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6838    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9641    0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763    0.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0566    0.0209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8687   -0.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4005    0.5064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1202    1.2824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.5535   -2.7923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2732   -2.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4611   -1.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6459   -3.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4672    3.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3748    4.6765    0.0000 O   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  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  6  0  0  0
  8 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  6  0  0  0
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 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 11 18  1  0  0  0  0
 16 19  1  6  0  0  0
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 23 24  1  0  0  0  0
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M  END

     RDKit          3D

199208  0  0  0  0  0  0  0  0999 V2000
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 51153  1  0
 52154  1  0
 52155  1  0
 53156  1  6
 55157  1  1
 57158  1  6
 58159  1  0
 58160  1  0
 59161  1  0
 60162  1  1
 61163  1  0
 62164  1  6
 63165  1  0
 64166  1  1
 66167  1  6
 68168  1  6
 69169  1  0
 69170  1  0
 70171  1  0
 71172  1  1
 72173  1  0
 73174  1  6
 74175  1  0
 75176  1  1
 77177  1  1
 79178  1  0
 79179  1  0
 80180  1  6
 81181  1  0
 82182  1  1
 83183  1  0
 84184  1  6
 85185  1  0
 87186  1  0
 87187  1  0
 87188  1  0
 88189  1  0
 88190  1  0
 88191  1  0
 89192  1  1
 90193  1  0
 90194  1  0
 91195  1  0
 91196  1  0
 93197  1  0
 93198  1  0
 93199  1  0
M  END


  Mrv1652304282218552D          

 93102  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 57  1  1  0  0  0
  8 58  1  6  0  0  0
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  3 60  1  0  0  0  0
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 67 90  1  6  0  0  0
 66 91  1  1  0  0  0
 65 92  1  6  0  0  0
 92 93  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071550

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C63H106O30/c1-25(2)10-9-14-63(8,93-56-50(81)44(75)42(73)32(89-56)23-84-53-49(80)43(74)33(24-85-53)88-54-47(78)38(69)28(67)21-82-54)26-11-16-62(7)37(26)27(66)18-35-60(5)15-13-36(59(3,4)34(60)12-17-61(35,62)6)90-57-51(45(76)40(71)30(19-64)86-57)92-58-52(46(77)41(72)31(20-65)87-58)91-55-48(79)39(70)29(68)22-83-55/h10,26-58,64-81H,9,11-24H2,1-8H3/t26-,27+,28+,29+,30+,31+,32+,33+,34-,35+,36-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50+,51+,52+,53+,54-,55-,56-,57+,58-,60-,61+,62+,63-/m0/s1

> <INCHI_KEY>
KEQXHOWXGVHEHV-GGEOJOSYSA-N

> <FORMULA>
C63H106O30

> <MOLECULAR_WEIGHT>
1343.511

> <EXACT_MASS>
1342.676892013

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
199

> <JCHEM_AVERAGE_POLARIZABILITY>
140.9552461769608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-({[(2S,3S,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-6-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-3.2020712430000007

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.076082418836794

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.676124253978521

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678633497643008

> <JCHEM_POLAR_SURFACE_AREA>
474.90000000000015

> <JCHEM_REFRACTIVITY>
313.82819999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-({[(2S,3S,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-6-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}oxane-3,4,5-triol

> <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       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.828   4.148   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.255   4.728   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.465   6.254   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.892   6.834   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.108   5.889   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.897   4.363   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.470   3.783   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.260   2.257   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.113   3.418   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.534   6.469   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.102   8.359   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.529   8.940   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.739  10.465   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.524  11.410   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.734  12.936   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.161  13.516   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.377  12.571   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.166  11.046   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -8.371  15.042   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.798  15.622   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -11.014  14.677   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -12.440  15.257   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.651  16.783   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.435  17.728   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.009  17.148   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.793  18.093   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -11.646  19.254   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -14.077  17.363   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.519  13.881   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -5.097  10.830   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.396   6.038   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.557   6.309   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.977   7.735   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.922   8.951   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.342  10.377   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.816  10.588   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.287  11.593   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.331   0.781   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      10.437   4.926   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      11.430   6.104   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.946   5.833   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      13.469   4.384   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.477   3.207   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      13.000   1.759   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      14.516   1.487   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      15.039   0.039   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      16.555  -0.232   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      17.548   0.945   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      17.024   2.394   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      15.508   2.665   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      18.017   3.571   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      17.494   5.019   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      19.064   0.674   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      17.078  -1.680   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      14.046  -1.138   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      14.569  -2.587   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      16.085  -2.858   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      16.609  -4.306   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      15.616  -5.483   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      14.100  -5.212   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      13.577  -3.764   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      12.061  -3.493   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      13.107  -6.390   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      16.139  -6.932   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      14.985   4.113   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      13.939   7.010   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      10.907   7.552   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      11.900   8.729   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   62                                                  
CONECT    3    2    4   60   61                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   59                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   58                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   57                                             
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    7                                                       
CONECT   15   13                                                            
CONECT   16   12   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   16   20   50   51                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   21   27                                                  
CONECT   27   26                                                            
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   49                                                  
CONECT   34   33   35   48                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   35   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
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   34                                                            
CONECT   49   33                                                            
CONECT   50   19                                                            
CONECT   51   19   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   11                                                            
CONECT   58    8                                                            
CONECT   59    5                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    2   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   92                                                  
CONECT   66   65   67   91                                                  
CONECT   67   66   68   90                                                  
CONECT   68   67   63   69                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   75                                                  
CONECT   71   70   72   80                                                  
CONECT   72   71   73   79                                                  
CONECT   73   72   74   78                                                  
CONECT   74   73   75   76                                                  
CONECT   75   74   70                                                       
CONECT   76   74   77                                                       
CONECT   77   76                                                            
CONECT   78   73                                                            
CONECT   79   72                                                            
CONECT   80   71   81                                                       
CONECT   81   80   82   86                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85   89                                                  
CONECT   85   84   86   88                                                  
CONECT   86   85   81   87                                                  
CONECT   87   86                                                            
CONECT   88   85                                                            
CONECT   89   84                                                            
CONECT   90   67                                                            
CONECT   91   66                                                            
CONECT   92   65   93                                                       
CONECT   93   92                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  204    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₃H₁₀₆O₃₀

Average Mass

1343.5110 Da

Monoisotopic Mass

1342.67689 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C

InChI Identifier

InChI=1S/C63H106O30/c1-25(2)10-9-14-63(8,93-56-50(81)44(75)42(73)32(89-56)23-84-53-49(80)43(74)33(24-85-53)88-54-47(78)38(69)28(67)21-82-54)26-11-16-62(7)37(26)27(66)18-35-60(5)15-13-36(59(3,4)34(60)12-17-61(35,62)6)90-57-51(45(76)40(71)30(19-64)86-57)92-58-52(46(77)41(72)31(20-65)87-58)91-55-48(79)39(70)29(68)22-83-55/h10,26-58,64-81H,9,11-24H2,1-8H3/t26-,27+,28+,29+,30+,31+,32+,33+,34-,35+,36-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50+,51+,52+,53+,54-,55-,56-,57+,58-,60-,61+,62+,63-/m0/s1

InChI Key

KEQXHOWXGVHEHV-GGEOJOSYSA-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
Panax notoginseng	Plant	KNApSAcK
Panax pseudo-ginseng var.notoginseng	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
Steroidal glycoside
Oligosaccharide
14-alpha-methylsteroid
Hydroxysteroid
12-hydroxysteroid
Steroid
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	ALOGPS
logP	-3.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	474.9 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	313.83 m³·mol⁻¹	ChemAxon
Polarizability	140.96 Å³	ChemAxon
Number of Rings	10	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

154497113

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Notoginsenoside Q (NP0071550)

MOL for NP0071550 ((+)-Notoginsenoside Q)

3D MOL for NP0071550 ((+)-Notoginsenoside Q)

3D SDF for NP0071550 ((+)-Notoginsenoside Q)

3D-SDF for NP0071550 ((+)-Notoginsenoside Q)

PDB for NP0071550 ((+)-Notoginsenoside Q)

3D PDB for NP0071550 ((+)-Notoginsenoside Q)

SMILES for NP0071550 ((+)-Notoginsenoside Q)

INCHI for NP0071550 ((+)-Notoginsenoside Q)

Structure for NP0071550 ((+)-Notoginsenoside Q)

3D Structure for NP0071550 ((+)-Notoginsenoside Q)