NP-MRD: Showing NP-Card for (1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one (NP0289980)

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Record Information

Version

2.0

Created at

2022-09-09 20:25:46 UTC

Updated at

2022-09-09 20:25:46 UTC

NP-MRD ID

NP0289980

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one

Description

NSC710353 belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. (1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one is found in Bryonia dioica. Based on a literature review very few articles have been published on NSC710353.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092222252D          

 45 49  0  0  1  0            999 V2000
   -2.6962    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8244   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480   -0.3044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4589   -1.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    0.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6762   -1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11  2  1  6  0  0  0
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 12 13  1  0  0  0  0
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 34 35  1  0  0  0  0
 23 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 20 39  1  0  0  0  0
 16 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 11 44  1  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
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 20 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  1
 44 11  1  0
 44 14  1  0
 39 16  1  0
 36 19  1  0
 34 25  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  1
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  1
  6 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 11 63  1  6
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  1
 17 72  1  0
 17 73  1  0
 18 74  1  0
 20 75  1  6
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  6
 25 81  1  6
 27 82  1  6
 28 83  1  0
 28 84  1  0
 29 85  1  0
 30 86  1  1
 31 87  1  0
 32 88  1  1
 33 89  1  0
 34 90  1  1
 35 91  1  0
 37 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 38 97  1  0
 40 98  1  0
 40 99  1  0
 40100  1  0
 43101  1  0
 43102  1  0
 45103  1  0
 45104  1  0
 45105  1  0
M  END


  Mrv1652309092222252D          

 45 49  0  0  1  0            999 V2000
   -2.6962    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8244   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480   -0.3044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4589   -1.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    0.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253   -4.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -5.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813   -4.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374   -4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177   -5.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692   -3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813   -4.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207   -2.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -3.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11  2  1  6  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  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  6  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  6  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
 28 29  1  0  0  0  0
 27 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
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 20 39  1  0  0  0  0
 16 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 11 44  1  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0289980

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](OC5OC(CO)C(O)C(O)C5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O9/c1-19(9-13-25(38)33(4,5)43)20-15-16-34(6)24-12-10-21-22(36(24,8)26(39)17-35(20,34)7)11-14-27(32(21,2)3)45-31-30(42)29(41)28(40)23(18-37)44-31/h10,19-20,22-25,27-31,37-38,40-43H,9,11-18H2,1-8H3/t19-,20-,22-,23?,24+,25-,27+,28?,29?,30?,31?,34+,35-,36+/m1/s1

> <INCHI_KEY>
XMWIWVZEGGOMAU-LLTPEREOSA-N

> <FORMULA>
C36H60O9

> <MOLECULAR_WEIGHT>
636.867

> <EXACT_MASS>
636.423733512

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
72.6253687342222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

> <JCHEM_LOGP>
3.1717725279999964

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.122059201850274

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200676979829659

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835453940525

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
170.26540000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.033   0.064   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.139  -1.573   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.610  -0.568   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -10.190  -1.995   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -10.555   0.648   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.500   1.863   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.771  -0.298   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.339   1.593   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.490  -5.603   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.497  -6.781   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.021  -8.229   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.028  -9.406   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.512  -9.135   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.536  -8.500   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.060  -9.949   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.529  -7.323   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.045  -7.594   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.006  -5.874   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.999  -4.697   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.372  -0.445   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    2   12   44                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   44                                             
CONECT   15   14                                                            
CONECT   16   14   17   39                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   36                                                  
CONECT   20   19   21   39                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34                                                            
CONECT   36   23   19   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   20   16   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   11   14   45                                             
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀O₉

Average Mass

636.8670 Da

Monoisotopic Mass

636.42373 Da

IUPAC Name

(1R,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](OC5OC(CO)C(O)C(O)C5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

InChI Identifier

InChI=1S/C36H60O9/c1-19(9-13-25(38)33(4,5)43)20-15-16-34(6)24-12-10-21-22(36(24,8)26(39)17-35(20,34)7)11-14-27(32(21,2)3)45-31-30(42)29(41)28(40)23(18-37)44-31/h10,19-20,22-25,27-31,37-38,40-43H,9,11-18H2,1-8H3/t19-,20-,22-,23?,24+,25-,27+,28?,29?,30?,31?,34+,35-,36+/m1/s1

InChI Key

XMWIWVZEGGOMAU-LLTPEREOSA-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
Bryonia dioica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cucurbitacin skeleton
Triterpenoid
25-hydroxysteroid
24-hydroxysteroid
14-alpha-methylsteroid
11-oxosteroid
Oxosteroid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Tertiary alcohol
Secondary alcohol
Ketone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	3.17	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	170.27 m³·mol⁻¹	ChemAxon
Polarizability	72.63 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

354100

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

399494

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one (NP0289980)

MOL for NP0289980 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D MOL for NP0289980 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D SDF for NP0289980 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D-SDF for NP0289980 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

PDB for NP0289980 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D PDB for NP0289980 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

SMILES for NP0289980 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

INCHI for NP0289980 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

Structure for NP0289980 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D Structure for NP0289980 ((1r,3as,3bs,7s,9ar,9br,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-3a,6,6,9b,11a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)