NP-MRD: Showing NP-Card for 11,21-dioxo-3beta,15alpha,24-trihydroxyurs-12-ene-24-O-beta-D-glucopyrano+ (NP0034715)

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Record Information

Version

2.0

Created at

2021-06-20 18:21:56 UTC

Updated at

2021-06-30 00:05:17 UTC

NP-MRD ID

NP0034715

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11,21-dioxo-3beta,15alpha,24-trihydroxyurs-12-ene-24-O-beta-D-glucopyrano+

Provided By

JEOL Database JEOL Logo

Description

CHEMBL1077547 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. 11,21-dioxo-3beta,15alpha,24-trihydroxyurs-12-ene-24-O-beta-D-glucopyrano+ is found in Apium graveolens. 11,21-dioxo-3beta,15alpha,24-trihydroxyurs-12-ene-24-O-beta-D-glucopyrano+ was first documented in 2009 (Zhou, K., et al.). Based on a literature review very few articles have been published on CHEMBL1077547.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120213D          

102107  0  0  0  0            999 V2000
   -5.5803   -6.4382    3.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4957   -5.3692    2.0713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8812   -5.9950    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0521   -6.2363    0.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504   -6.3719   -0.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8746   -5.1438   -0.5361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4140   -4.5359   -1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367   -5.6637   -0.7443 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1485   -5.1872   -1.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7083   -4.0624    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825   -3.0089    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
   -5.5803   -6.4382    3.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4957   -5.3692    2.0713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8812   -5.9950    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0521   -6.2363    0.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504   -6.3719   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120213D          

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M  END
> <DATABASE_ID>
NP0034715

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C(=O)C([H])=C5[C@]6([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C(=O)C([H])([H])[C@]6(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O10/c1-17-18(2)26-19-12-20(38)30-33(4)10-9-24(40)34(5,16-45-31-29(44)28(43)27(42)22(15-37)46-31)23(33)8-11-35(30,6)36(19,7)25(41)14-32(26,3)13-21(17)39/h12,17-18,22-31,37,40-44H,8-11,13-16H2,1-7H3/t17-,18-,22+,23+,24-,25-,26-,27+,28-,29+,30+,31+,32+,33-,34+,35+,36-/m0/s1

> <INCHI_KEY>
CMNVFGCNKCTBIL-OVTFRJSBSA-N

> <FORMULA>
C36H56O10

> <MOLECULAR_WEIGHT>
648.834

> <EXACT_MASS>
648.387348003

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.92217147837587

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4aS,6S,6aS,6bR,8aR,9S,10S,12aS,12bR,14bR)-6,10-dihydroxy-1,2,4a,6a,6b,9,12a-heptamethyl-9-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,13-dione

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.6209390009999993

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.186083953441194

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209311113479385

> <JCHEM_PKA_STRONGEST_BASIC>
-0.07672381250070626

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
168.99560000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4aS,6S,6aS,6bR,8aR,9S,10S,12aS,12bR,14bR)-6,10-dihydroxy-1,2,4a,6a,6b,9,12a-heptamethyl-9-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-3,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
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 30 80  1  6
 32 83  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  1
 20 68  1  0
 20 69  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 14 63  1  0
  9 58  1  6
  8 56  1  0
  8 57  1  0
  5 51  1  0
  5 52  1  0
  2 50  1  1
 45 99  1  1
 23 73  1  0
 26 77  1  0
 26 78  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
  7 53  1  0
  7 54  1  0
  7 55  1  0
 46100  1  0
 46101  1  0
 46102  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 10 59  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
 25 74  1  0
 25 75  1  0
 25 76  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.580  -6.438   3.158  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.496  -5.369   2.071  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.881  -5.995   0.741  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.052  -6.236   0.453  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.750  -6.372  -0.179  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.875  -5.144  -0.536  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.414  -4.536  -1.854  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.437  -5.664  -0.744  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.420  -4.560  -1.040  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.149  -5.187  -1.213  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.348  -3.445   0.067  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.708  -4.062   1.347  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.783  -3.009   0.454  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.106  -1.721   0.681  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.124  -0.613   0.690  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.559   0.525   0.844  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.641  -0.971   0.580  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.346   0.274   0.452  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.025   1.178  -0.751  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.253   1.139   1.751  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.368   2.174   1.907  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.748   1.534   1.843  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.728   2.539   2.088  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.990   0.732   0.527  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.338  -0.025   0.710  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.148   1.654  -0.710  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.272   2.524  -0.542  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.509   3.341  -1.696  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.033   2.519  -2.743  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.350   3.263  -3.929  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.771   2.255  -5.002  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.955   1.567  -4.606  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.458   4.281  -3.621  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.802   5.066  -4.767  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.963   5.226  -2.525  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.008   6.137  -2.149  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.509   4.444  -1.294  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.913   5.362  -0.363  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.812  -0.305   0.378  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.955  -1.280  -0.804  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.035  -2.488  -0.615  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.475  -2.149  -0.458  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.981  -1.716  -1.870  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.910  -4.048   0.581  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.093  -4.700   1.993  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.940  -3.705   3.153  0.00  0.00           C+0
HETATM   47  H   UNK     0      -6.564  -6.921   3.155  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.833  -7.223   3.001  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.426  -6.014   4.154  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.248  -4.594   2.270  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.160  -6.847  -1.078  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.175  -7.147   0.343  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.313  -5.243  -2.685  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.889  -3.617  -2.134  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.477  -4.285  -1.762  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.422  -6.389  -1.571  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.102  -6.241   0.127  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.690  -4.132  -2.006  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.218  -5.805  -1.962  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.287  -4.905   1.731  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.292  -4.464   1.167  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.635  -3.345   2.169  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.118  -1.410   0.924  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.403  -1.386   1.568  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.083   1.112  -1.016  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.543   0.944  -1.653  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.146   2.239  -0.545  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.280   0.481   2.630  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.702   1.672   1.799  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.252   2.681   2.874  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.282   2.974   1.163  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.826   0.840   2.690  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.037   2.883   1.225  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.147   0.647   1.018  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.254  -0.802   1.478  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.665  -0.504  -0.219  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.292   1.051  -1.613  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.274   2.287  -0.853  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.560   3.793  -2.012  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.446   3.772  -4.288  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.965   2.748  -5.959  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.989   1.503  -5.153  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.741   1.138  -3.754  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.373   3.789  -3.268  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.400   4.519  -5.311  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.145   5.855  -2.899  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.344   6.502  -2.992  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.374   4.000  -0.785  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.587   6.055  -0.222  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.910  -0.937   1.278  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.977  -1.668  -0.864  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.764  -0.795  -1.765  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.405  -3.016   0.268  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.193  -3.161  -1.464  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.524  -0.794  -2.220  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.064  -1.574  -1.906  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.719  -2.454  -2.635  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.846  -3.487   0.417  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.331  -5.478   2.126  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.935  -3.275   3.185  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.098  -4.194   4.119  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.663  -2.887   3.072  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    3   45    1   50                                             
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   51   52                                             
CONECT    6    8   44    5    7                                             
CONECT    7    6   53   54   55                                             
CONECT    8    9    6   56   57                                             
CONECT    9   11    8   10   58                                             
CONECT   10    9   59                                                       
CONECT   11   13    9   12   42                                             
CONECT   12   11   60   61   62                                             
CONECT   13   11   44   14                                                  
CONECT   14   15   13   63                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15                                                            
CONECT   17   18   42   64   15                                             
CONECT   18   20   39   19   17                                             
CONECT   19   18   65   66   67                                             
CONECT   20   21   18   68   69                                             
CONECT   21   22   20   70   71                                             
CONECT   22   21   24   23   72                                             
CONECT   23   22   73                                                       
CONECT   24   22   39   26   25                                             
CONECT   25   24   74   75   76                                             
CONECT   26   24   27   77   78                                             
CONECT   27   26   28                                                       
CONECT   28   37   29   27   79                                             
CONECT   29   30   28                                                       
CONECT   30   33   29   31   80                                             
CONECT   31   32   30   81   82                                             
CONECT   32   31   83                                                       
CONECT   33   35   30   34   84                                             
CONECT   34   33   85                                                       
CONECT   35   37   33   36   86                                             
CONECT   36   35   87                                                       
CONECT   37   28   35   38   88                                             
CONECT   38   37   89                                                       
CONECT   39   24   18   40   90                                             
CONECT   40   39   41   91   92                                             
CONECT   41   40   42   93   94                                             
CONECT   42   43   41   17   11                                             
CONECT   43   42   95   96   97                                             
CONECT   44   13    6   45   98                                             
CONECT   45   44    2   46   99                                             
CONECT   46   45  100  101  102                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   14                                                            
CONECT   64   17                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   28                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   46                                                            
CONECT  102   46                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  214    0
END

RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
   -5.5803   -6.4382    3.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4957   -5.3692    2.0713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8812   -5.9950    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0521   -6.2363    0.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504   -6.3719   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -5.1438   -0.5361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4140   -4.5359   -1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367   -5.6637   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -4.5603   -1.0397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1485   -5.1872   -1.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -3.4454    0.0669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7083   -4.0624    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825   -3.0089    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -1.7208    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -0.6126    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595    0.5248    0.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412   -0.9706    0.5799 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3463    0.2735    0.4518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0249    1.1782   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531    1.1388    1.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    2.1742    1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484    1.5341    1.8425 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7279    2.5388    2.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    0.7323    0.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3379   -0.0250    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    1.6540   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717    2.5239   -0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094    3.3405   -1.6960 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0332    2.5185   -2.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3498    3.2634   -3.9286 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7707    2.2550   -5.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551    1.5672   -4.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    4.2813   -3.6210 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8017    5.0665   -4.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626    5.2260   -2.5250 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0080    6.1373   -2.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088    4.4440   -1.2937 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9126    5.3619   -0.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -0.3054    0.3777 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9552   -1.2797   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -2.4878   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -2.1491   -0.4581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9805   -1.7163   -1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -4.0483    0.5813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0928   -4.7005    1.9934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9399   -3.7052    3.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5640   -6.9209    3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327   -7.2234    3.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4258   -6.0137    4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2476   -4.5937    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₆O₁₀

Average Mass

648.8340 Da

Monoisotopic Mass

648.38735 Da

IUPAC Name

(1R,2S,4aS,6S,6aS,6bR,8aR,9S,10S,12aS,12bR,14bR)-6,10-dihydroxy-1,2,4a,6a,6b,9,12a-heptamethyl-9-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,13-dione

Traditional Name

(1R,2S,4aS,6S,6aS,6bR,8aR,9S,10S,12aS,12bR,14bR)-6,10-dihydroxy-1,2,4a,6a,6b,9,12a-heptamethyl-9-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-3,13-dione

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C(=O)C([H])=C5[C@]6([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C(=O)C([H])([H])[C@]6(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C36H56O10/c1-17-18(2)26-19-12-20(38)30-33(4)10-9-24(40)34(5,16-45-31-29(44)28(43)27(42)22(15-37)46-31)23(33)8-11-35(30,6)36(19,7)25(41)14-32(26,3)13-21(17)39/h12,17-18,22-31,37,40-44H,8-11,13-16H2,1-7H3/t17-,18-,22+,23+,24-,25-,26-,27+,28-,29+,30+,31+,32+,33-,34+,35+,36-/m0/s1

InChI Key

CMNVFGCNKCTBIL-OVTFRJSBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Apium graveolens	JEOL database	Zhou, K., et al, J. Nat. Prod. 72, 1563 (2009)

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
Hydroxysteroid
11-hydroxysteroid
11-beta-hydroxysteroid
Steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Monosaccharide
Oxane
Cyclic alcohol
Ketone
Cyclic ketone
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary 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	2.12	ALOGPS
logP	1.62	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.077	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	169 m³·mol⁻¹	ChemAxon
Polarizability	71.92 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

24639373

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44478940

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhou, K., et al. (2009). Zhou, K., et al, J. Nat. Prod. 72, 1563 (2009). J. Nat. Prod..

Showing NP-Card for 11,21-dioxo-3beta,15alpha,24-trihydroxyurs-12-ene-24-O-beta-D-glucopyrano+ (NP0034715)

MOL for NP0034715 (11,21-dioxo-3beta,15alpha,24-trihydroxyurs-12-ene-24-O-beta-D-glucopyrano+)

3D MOL for NP0034715 (11,21-dioxo-3beta,15alpha,24-trihydroxyurs-12-ene-24-O-beta-D-glucopyrano+)

3D SDF for NP0034715 (11,21-dioxo-3beta,15alpha,24-trihydroxyurs-12-ene-24-O-beta-D-glucopyrano+)

3D-SDF for NP0034715 (11,21-dioxo-3beta,15alpha,24-trihydroxyurs-12-ene-24-O-beta-D-glucopyrano+)

PDB for NP0034715 (11,21-dioxo-3beta,15alpha,24-trihydroxyurs-12-ene-24-O-beta-D-glucopyrano+)

3D PDB for NP0034715 (11,21-dioxo-3beta,15alpha,24-trihydroxyurs-12-ene-24-O-beta-D-glucopyrano+)

SMILES for NP0034715 (11,21-dioxo-3beta,15alpha,24-trihydroxyurs-12-ene-24-O-beta-D-glucopyrano+)

INCHI for NP0034715 (11,21-dioxo-3beta,15alpha,24-trihydroxyurs-12-ene-24-O-beta-D-glucopyrano+)

Structure for NP0034715 (11,21-dioxo-3beta,15alpha,24-trihydroxyurs-12-ene-24-O-beta-D-glucopyrano+)

3D Structure for NP0034715 (11,21-dioxo-3beta,15alpha,24-trihydroxyurs-12-ene-24-O-beta-D-glucopyrano+)