NP-MRD: Showing NP-Card for 9-hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione (NP0211440)

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Record Information

Version

2.0

Created at

2022-09-05 09:43:20 UTC

Updated at

2022-09-05 09:43:21 UTC

NP-MRD ID

NP0211440

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione

Description

9-Hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]Docosa-16,20-diene-8,13,18-trione 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-hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione is found in Citrullus colocynthis. 9-Hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]Docosa-16,20-diene-8,13,18-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171500272D          

 47 52  0  0  0  0            999 V2000
   -1.2818   -0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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  3 50  1  0
  3 51  1  0
  3 52  1  0
  1 48  1  0
  1 49  1  0
  4 53  1  1
  5 54  1  0
  5 55  1  0
  9 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 11 60  1  6
 12 61  1  6
 13 62  1  0
 13 63  1  0
 15 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  6
 17 68  1  0
 17 69  1  0
 18 70  1  0
 20 71  1  6
 21 72  1  0
 24 73  1  6
 26 74  1  1
 27 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  6
 30 79  1  0
 31 80  1  6
 32 81  1  0
 33 82  1  6
 34 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 41 90  1  0
 41 91  1  0
 41 92  1  0
 44 93  1  0
 44 94  1  0
 46 95  1  0
 46 96  1  0
 46 97  1  0
M  END


  Mrv1533004171500272D          

 47 52  0  0  0  0            999 V2000
   -1.2818   -0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518    1.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    1.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125   -0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -0.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007   -0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217   -0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022   -0.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421    1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3632    1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437    1.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6647    1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    0.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8263    0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1668    0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863   -0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3068    1.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1278    1.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9662    2.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4467    2.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1452    2.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046    3.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037    0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    0.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232   -0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767   -0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711   -1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001    1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806    1.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771   -0.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 20 40  1  0  0  0  0
 16 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 45  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  1  0  0  0  0
 12 47  1  0  0  0  0
  4 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211440

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C1CC(=O)C(C)(O)C2C(CC3(C)C4CC=C5C(C=C(OC6OC(CO)C(O)C(O)C6O)C(=O)C5(C)C)C4(C)C(=O)CC23C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O11/c1-16(2)19-12-24(38)36(8,44)29-21(45-19)13-33(5)23-10-9-17-18(35(23,7)25(39)14-34(29,33)6)11-20(30(43)32(17,3)4)46-31-28(42)27(41)26(40)22(15-37)47-31/h9,11,18-19,21-23,26-29,31,37,40-42,44H,1,10,12-15H2,2-8H3

> <INCHI_KEY>
WXOQVIJCYNJZTP-UHFFFAOYSA-N

> <FORMULA>
C36H50O11

> <MOLECULAR_WEIGHT>
658.785

> <EXACT_MASS>
658.33531243

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.12796454548345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.7975944476666659

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.82548491055661

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.128788690644116

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923571073396

> <JCHEM_POLAR_SURFACE_AREA>
180.04999999999998

> <JCHEM_REFRACTIVITY>
170.72710000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -2.393  -0.821   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.947  -1.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.685  -2.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.236  -0.366   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.139   1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.795   2.352   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.097   3.725   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.334   2.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.959   3.879   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.707   3.083   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.320   1.202   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.010  -0.306   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.349  -1.067   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.486  -0.029   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.972  -1.491   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.019  -0.180   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.655  -1.583   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.187  -1.734   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.084  -0.482   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.448   0.921   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.345   2.173   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.878   2.022   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.775   3.274   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.307   3.123   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.943   1.720   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.476   1.569   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.111   0.167   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.214  -1.085   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.373   2.821   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.905   2.670   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.737   4.224   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.634   5.476   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.204   4.375   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.569   5.777   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.514   0.619   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.046   0.468   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.617  -0.633   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.836  -1.573   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.519  -2.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.916   1.072   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.813   2.323   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.280   2.474   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.177   3.726   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.748   2.625   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.851   1.373   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.072   2.702   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.637  -1.004   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   47                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   45                                                  
CONECT   12   11   13   47                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   45                                             
CONECT   15   14                                                            
CONECT   16   14   17   40                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21   40                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   24   34                                                  
CONECT   34   33                                                            
CONECT   35   22   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   19   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   20   16   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   11   14   46                                             
CONECT   46   45                                                            
CONECT   47   12    4                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₀O₁₁

Average Mass

658.7850 Da

Monoisotopic Mass

658.33531 Da

IUPAC Name

9-hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione

Traditional Name

9-hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione

CAS Registry Number

Not Available

SMILES

CC(=C)C1CC(=O)C(C)(O)C2C(CC3(C)C4CC=C5C(C=C(OC6OC(CO)C(O)C(O)C6O)C(=O)C5(C)C)C4(C)C(=O)CC23C)O1

InChI Identifier

InChI=1S/C36H50O11/c1-16(2)19-12-24(38)36(8,44)29-21(45-19)13-33(5)23-10-9-17-18(35(23,7)25(39)14-34(29,33)6)11-20(30(43)32(17,3)4)46-31-28(42)27(41)26(40)22(15-37)47-31/h9,11,18-19,21-23,26-29,31,37,40-42,44H,1,10,12-15H2,2-8H3

InChI Key

WXOQVIJCYNJZTP-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
Citrullus colocynthis	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

Diterpene glycoside
Steroidal glycoside
20-hydroxysteroid
Diterpenoid
3-oxosteroid
Hydroxysteroid
11-oxosteroid
3-oxo-delta-1-steroid
Oxosteroid
Delta-1-steroid
Terpene glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Oxepane
Cyclohexenone
Oxane
Monosaccharide
Acyloin
Tertiary alcohol
Cyclic ketone
Ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Polyol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Alcohol
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	2.22	ALOGPS
logP	1.8	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	170.73 m³·mol⁻¹	ChemAxon
Polarizability	70.13 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

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-hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione (NP0211440)

MOL for NP0211440 (9-hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione)

3D MOL for NP0211440 (9-hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione)

3D SDF for NP0211440 (9-hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione)

3D-SDF for NP0211440 (9-hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione)

PDB for NP0211440 (9-hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione)

3D PDB for NP0211440 (9-hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione)

SMILES for NP0211440 (9-hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione)

INCHI for NP0211440 (9-hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione)

Structure for NP0211440 (9-hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione)

3D Structure for NP0211440 (9-hydroxy-2,9,11,14,19,19-hexamethyl-6-(prop-1-en-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione)