NP-MRD: Showing NP-Card for 9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-3-yl acetate (NP0301199)

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Record Information

Version

2.0

Created at

2022-09-10 14:00:42 UTC

Updated at

2022-09-10 14:00:42 UTC

NP-MRD ID

NP0301199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-3-yl acetate

Description

17-({4,5-Dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,11-dihydroxy-1,2,6,9,14,18,18-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-6-yl acetate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-3-yl acetate is found in Glinus oppositifolius. 17-({4,5-Dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,11-dihydroxy-1,2,6,9,14,18,18-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-6-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523142D          

 54 60  0  0  0  0            999 V2000
   10.0518   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8036   -0.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5554    0.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538   -0.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020   -0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755   -1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5988   -2.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506   -1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273   -0.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -1.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3446    1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9430    2.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1095    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    2.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3585    1.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6068    1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0083    1.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301    0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550    0.5129    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 34 40  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 23 44  1  0  0  0  0
 29 44  1  0  0  0  0
 44 45  1  0  0  0  0
 20 46  1  0  0  0  0
 15 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
  4 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

122128  0  0  0  0  0  0  0  0999 V2000
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    6.5475   -1.2226   -0.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5580    0.1818    2.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45107  1  6
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 41103  1  1
 42104  1  0
M  END


  Mrv1533004231523142D          

 54 60  0  0  0  0            999 V2000
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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
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 23 44  1  0  0  0  0
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 15 46  1  0  0  0  0
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  4 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC(O)C3C5(C)CCC(C)(OC(C)=O)C5C(O)CC43C)C2(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O13/c1-19-27(46)29(48)30(49)34(51-19)53-31-28(47)23(45)18-50-35(31)52-26-11-12-37(5)24(36(26,3)4)10-13-39(7)25(37)16-21(43)32-38(6)14-15-41(9,54-20(2)42)33(38)22(44)17-40(32,39)8/h19,21-35,43-49H,10-18H2,1-9H3

> <INCHI_KEY>
AVPSRLHBOLOBQL-UHFFFAOYSA-N

> <FORMULA>
C41H68O13

> <MOLECULAR_WEIGHT>
768.982

> <EXACT_MASS>
768.46599225

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.24021408854635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,11-dihydroxy-1,2,6,9,14,18,18-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-6-yl acetate

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.6716697363333344

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.784422196657712

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.12612689675741

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2569398888212028

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
193.29840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,11-dihydroxy-1,2,6,9,14,18,18-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      18.763  -1.733   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.973  -0.411   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      16.433  -0.435   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      15.643   0.887   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.103   0.864   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.354  -0.482   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.144  -1.803   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.684  -1.780   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.394  -3.149   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.184  -4.470   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.854  -3.172   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.064  -1.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.814  -0.505   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.024   0.817   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.484   0.793   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.734  -0.552   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.194  -0.575   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.404   0.747   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.655  -0.599   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.154   2.092   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.364   3.414   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.824   3.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.074   2.045   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.284   3.367   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.864   0.723   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.115  -0.622   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.575  -0.645   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.825  -1.991   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.785   0.676   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.245   0.653   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.893  -0.744   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.768  -0.507   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.184   0.098   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.047   1.632   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.231   3.161   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.586   1.608   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.377   2.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.916   2.907   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.627   4.275   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.545   1.975   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.204   3.320   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.586   4.642   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.744   3.343   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.534   2.022   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.350   3.550   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.694   2.115   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.724   3.655   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.987   2.951   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.393   2.232   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      15.603   3.554   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      17.933   2.256   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      18.682   3.601   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      18.723   0.934   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      20.263   0.957   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   49                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   46                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   25                                             
CONECT   19   18                                                            
CONECT   20   18   21   46                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   44                                             
CONECT   24   23                                                            
CONECT   25   23   18   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   44                                                  
CONECT   30   29   31   32   40                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   40                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   34   30   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   23   29   45                                             
CONECT   45   44                                                            
CONECT   46   20   15   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49    4   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51    2   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Value	Source
17-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,11-dihydroxy-1,2,6,9,14,18,18-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-6-yl acetic acid	Generator

Chemical Formula

C₄₁H₆₈O₁₃

Average Mass

768.9820 Da

Monoisotopic Mass

768.46599 Da

IUPAC Name

17-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,11-dihydroxy-1,2,6,9,14,18,18-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-6-yl acetate

Traditional Name

17-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,11-dihydroxy-1,2,6,9,14,18,18-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-6-yl acetate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC(O)C3C5(C)CCC(C)(OC(C)=O)C5C(O)CC43C)C2(C)C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C41H68O13/c1-19-27(46)29(48)30(49)34(51-19)53-31-28(47)23(45)18-50-35(31)52-26-11-12-37(5)24(36(26,3)4)10-13-39(7)25(37)16-21(43)32-38(6)14-15-41(9,54-20(2)42)33(38)22(44)17-40(32,39)8/h19,21-35,43-49H,10-18H2,1-9H3

InChI Key

AVPSRLHBOLOBQL-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Mollugo oppositifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Steroid ester
12-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	2.18	ALOGPS
logP	1.67	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-0.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	193.3 m³·mol⁻¹	ChemAxon
Polarizability	85.24 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-3-yl acetate (NP0301199)

MOL for NP0301199 (9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-3-yl acetate)

3D MOL for NP0301199 (9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-3-yl acetate)

3D SDF for NP0301199 (9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-3-yl acetate)

3D-SDF for NP0301199 (9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-3-yl acetate)

PDB for NP0301199 (9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-3-yl acetate)

3D PDB for NP0301199 (9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-3-yl acetate)

SMILES for NP0301199 (9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-3-yl acetate)

INCHI for NP0301199 (9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-3-yl acetate)

Structure for NP0301199 (9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-3-yl acetate)

3D Structure for NP0301199 (9-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-3-yl acetate)