NP-MRD: Showing NP-Card for 2-{[7-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0247141)

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Record Information

Version

1.0

Created at

2022-09-07 08:51:56 UTC

Updated at

2022-09-07 08:51:56 UTC

NP-MRD ID

NP0247141

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[7-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

(3B,7b,22x)-Cucurbita-5,24-diene-3,7,23-triol 7-glucoside belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions (3b,7b,22x)-Cucurbita-5,24-diene-3,7,23-triol 7-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (3b,7b,22X)-cucurbita-5,24-diene-3,7,23-triol 7-glucoside has been detected, but not quantified in, fruits. 2-{[7-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Momordica charantia. It was first documented in 2000 (PMID: 11413487). This could make (3b,7b,22X)-cucurbita-5,24-diene-3,7,23-triol 7-glucoside a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241208502D          

 44 48  0  0  0  0            999 V2000
   -3.6074    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1785    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0351    2.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1785   -2.3962    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
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 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
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 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 31 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  1
 43 10  1  0
 43 13  1  0
 39 15  1  0
 27 18  1  0
 36 30  1  0
  9 57  1  0
  9 58  1  0
  9 59  1  0
  8 56  1  6
  7 54  1  0
  7 55  1  0
  5 52  1  1
  6 53  1  0
  4 51  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
 10 60  1  1
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 14 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  1
 16 69  1  6
 18 70  1  6
 20 71  1  6
 21 72  1  0
 21 73  1  0
 22 74  1  0
 23 75  1  1
 24 76  1  0
 25 77  1  1
 26 78  1  0
 27 79  1  1
 28 80  1  0
 29 81  1  0
 31 82  1  1
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  1
 35 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 40 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 44102  1  0
 44103  1  0
 44104  1  0
M  END


  Mrv0541 02241208502D          

 44 48  0  0  0  0            999 V2000
   -3.6074    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    2.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    2.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    2.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219   -0.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -0.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    2.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -1.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -2.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -3.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -2.3962    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  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  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
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  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
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  2 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 26  1  0  0  0  0
 11 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 37 42  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247141

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(O)C=C(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O8/c1-19(2)15-21(38)16-20(3)22-11-12-36(8)31-25(43-32-30(42)29(41)28(40)26(18-37)44-32)17-24-23(9-10-27(39)33(24,4)5)34(31,6)13-14-35(22,36)7/h15,17,20-23,25-32,37-42H,9-14,16,18H2,1-8H3

> <INCHI_KEY>
POYBZOIHJHDZFP-UHFFFAOYSA-N

> <FORMULA>
C36H60O8

> <MOLECULAR_WEIGHT>
620.8568

> <EXACT_MASS>
620.428818896

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
70.73754090026569

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5-hydroxy-14-(4-hydroxy-6-methylhept-5-en-2-yl)-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.595826295999999

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199907845099712

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210094741544877

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7447649501754311

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
170.17860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5-hydroxy-14-(4-hydroxy-6-methylhept-5-en-2-yl)-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.734   1.687   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.734   0.147   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.400  -0.623   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.067   0.147   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.067   1.687   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.400   2.457   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.733  -0.623   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.399   0.147   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.399   1.687   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.733   2.457   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.066   2.457   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.066   3.997   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.399   4.767   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.733   3.997   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.399   1.981   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.304   3.227   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.399   4.473   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.399   6.013   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.066   6.783   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.733   6.783   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.170  -1.957   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.630  -1.957   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.068  -0.623   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.066  -0.623   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.733   0.917   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.066   5.537   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.066   0.917   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.067   6.013   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.400   6.783   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.067   4.473   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.734   6.013   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.068   6.783   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.734   4.473   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.066  -2.163   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.399  -2.933   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.399  -4.473   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.066  -5.243   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.268  -4.473   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.268  -2.933   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.602  -2.163   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.602  -5.243   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.066  -6.783   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.733  -5.243   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.067  -4.473   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   21   22                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5   14   25                                             
CONECT   11    9   12   15   27                                             
CONECT   12   11   13   17   26                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   28                                                       
CONECT   21    3                                                            
CONECT   22    3                                                            
CONECT   23    2                                                            
CONECT   24    8   34                                                       
CONECT   25   10                                                            
CONECT   26   12                                                            
CONECT   27   11                                                            
CONECT   28   20   29   30                                                  
CONECT   29   28   31                                                       
CONECT   30   28                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   24   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀O₈

Average Mass

620.8568 Da

Monoisotopic Mass

620.42882 Da

IUPAC Name

2-{[5-hydroxy-14-(4-hydroxy-6-methylhept-5-en-2-yl)-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[5-hydroxy-14-(4-hydroxy-6-methylhept-5-en-2-yl)-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(CC(O)C=C(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C

InChI Identifier

InChI=1S/C36H60O8/c1-19(2)15-21(38)16-20(3)22-11-12-36(8)31-25(43-32-30(42)29(41)28(40)26(18-37)44-32)17-24-23(9-10-27(39)33(24,4)5)34(31,6)13-14-35(22,36)7/h15,17,20-23,25-32,37-42H,9-14,16,18H2,1-8H3

InChI Key

POYBZOIHJHDZFP-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
Momordica charantia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Not Available

Substituents

Not Available

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	3.56	ALOGPS
logP	3.6	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	170.18 m³·mol⁻¹	ChemAxon
Polarizability	70.74 Å³	ChemAxon
Number of Rings	5	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

HMDB0037034

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB016015

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

14807326

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
LOTUS database [Link]

Showing NP-Card for 2-{[7-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0247141)

MOL for NP0247141 (2-{[7-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0247141 (2-{[7-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0247141 (2-{[7-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0247141 (2-{[7-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0247141 (2-{[7-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0247141 (2-{[7-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0247141 (2-{[7-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0247141 (2-{[7-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0247141 (2-{[7-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0247141 (2-{[7-hydroxy-1-(4-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)