NP-MRD: Showing NP-Card for (1s,2s,4s,8s,9s,11r,12s,13r,14r,16r)-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,18-diene-11,14,16-triol (NP0315628)

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Record Information

Version

2.0

Created at

2022-09-11 14:21:15 UTC

Updated at

2022-09-11 14:21:15 UTC

NP-MRD ID

NP0315628

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,8s,9s,11r,12s,13r,14r,16r)-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,18-diene-11,14,16-triol

Description

ZINC77257306 belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review very few articles have been published on ZINC77257306.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112216212D          

 43 48  0  0  1  0            999 V2000
    1.4327   -3.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893   -2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2881    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309112216212D          

 43 48  0  0  1  0            999 V2000
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    2.4893   -2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6173   -3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7973   -3.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -1.2454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0397   -1.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -0.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4012   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6517   -1.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   -0.0254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9001    0.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.1506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2881    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.4593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8228   -0.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 22  1  1  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 11 28  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  1  0  0  0
  9 30  1  1  0  0  0
  5 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0315628

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(CCC(=C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O10/c1-15(14-41-31-30(40)29(39)28(38)24(13-34)43-31)5-8-22-16(2)26-23(42-22)11-20-19-7-6-17-9-18(35)10-25(37)33(17,4)27(19)21(36)12-32(20,26)3/h6,18-21,23-31,34-40H,1,5,7-14H2,2-4H3/t18-,19+,20+,21-,23+,24-,25-,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1

> <INCHI_KEY>
FTAAFHHJONDBNZ-RJBXEVAUSA-N

> <FORMULA>
C33H50O10

> <MOLECULAR_WEIGHT>
606.753

> <EXACT_MASS>
606.34039781

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.69025633855665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-diene-11,14,16-triol

> <JCHEM_LOGP>
-0.8084276319999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.171128036815624

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207089998754629

> <JCHEM_PKA_STRONGEST_BASIC>
-2.750185280798025

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
158.62510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-diene-11,14,16-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       2.674  -5.741   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.142  -4.273   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.647  -3.945   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.684  -5.083   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.338  -5.779   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.186  -7.311   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      20.384  -4.136   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.086  -7.296   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.173  -6.055   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.555  -7.465   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.438  -6.491   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.105  -3.135   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.601  -3.463   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.436  -2.325   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.941  -2.653   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.978  -1.515   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.482  -1.843   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.950  -3.311   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.510  -0.047   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.547   1.091   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.005   0.281   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.538   1.748   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.031  -0.857   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.536  -0.529   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   28                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   15   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   12   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   11    8   29                                             
CONECT   29   28                                                            
CONECT   30    9    5                                                       
CONECT   31    2   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₀O₁₀

Average Mass

606.7530 Da

Monoisotopic Mass

606.34040 Da

IUPAC Name

(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-diene-11,14,16-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=C(CCC(=C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@@H]12

InChI Identifier

InChI=1S/C33H50O10/c1-15(14-41-31-30(40)29(39)28(38)24(13-34)43-31)5-8-22-16(2)26-23(42-22)11-20-19-7-6-17-9-18(35)10-25(37)33(17,4)27(19)21(36)12-32(20,26)3/h6,18-21,23-31,34-40H,1,5,7-14H2,2-4H3/t18-,19+,20+,21-,23+,24-,25-,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1

InChI Key

FTAAFHHJONDBNZ-RJBXEVAUSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Furostane-skeleton
3-hydroxy-delta-5-steroid
1-hydroxysteroid
3-hydroxysteroid
3-beta-hydroxysteroid
11-hydroxysteroid
11-alpha-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
Delta-5-steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Fatty acyl
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
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	-0.81	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	158.63 m³·mol⁻¹	ChemAxon
Polarizability	66.69 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

90896282

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,4s,8s,9s,11r,12s,13r,14r,16r)-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,18-diene-11,14,16-triol (NP0315628)

MOL for NP0315628 ((1s,2s,4s,8s,9s,11r,12s,13r,14r,16r)-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,18-diene-11,14,16-triol)

3D MOL for NP0315628 ((1s,2s,4s,8s,9s,11r,12s,13r,14r,16r)-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,18-diene-11,14,16-triol)

3D SDF for NP0315628 ((1s,2s,4s,8s,9s,11r,12s,13r,14r,16r)-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,18-diene-11,14,16-triol)

3D-SDF for NP0315628 ((1s,2s,4s,8s,9s,11r,12s,13r,14r,16r)-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,18-diene-11,14,16-triol)

PDB for NP0315628 ((1s,2s,4s,8s,9s,11r,12s,13r,14r,16r)-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,18-diene-11,14,16-triol)

3D PDB for NP0315628 ((1s,2s,4s,8s,9s,11r,12s,13r,14r,16r)-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,18-diene-11,14,16-triol)

SMILES for NP0315628 ((1s,2s,4s,8s,9s,11r,12s,13r,14r,16r)-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,18-diene-11,14,16-triol)

INCHI for NP0315628 ((1s,2s,4s,8s,9s,11r,12s,13r,14r,16r)-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,18-diene-11,14,16-triol)

Structure for NP0315628 ((1s,2s,4s,8s,9s,11r,12s,13r,14r,16r)-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,18-diene-11,14,16-triol)

3D Structure for NP0315628 ((1s,2s,4s,8s,9s,11r,12s,13r,14r,16r)-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,18-diene-11,14,16-triol)