NP-MRD: Showing NP-Card for (5s,6r)-6-[(1s,3as,5as,7r,8r,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(benzoyloxy)-6-hydroxy-2-methylheptan-2-yl acetate (NP0190305)

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Record Information

Version

2.0

Created at

2022-09-04 06:56:55 UTC

Updated at

2022-09-04 06:56:55 UTC

NP-MRD ID

NP0190305

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5s,6r)-6-[(1s,3as,5as,7r,8r,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(benzoyloxy)-6-hydroxy-2-methylheptan-2-yl acetate

Description

(5S,6R)-5-(benzoyloxy)-6-hydroxy-2-methyl-6-[(1R,2R,4R,5R,7S,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl]heptan-2-yl acetate belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. (5s,6r)-6-[(1s,3as,5as,7r,8r,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(benzoyloxy)-6-hydroxy-2-methylheptan-2-yl acetate is found in Silene vulgaris. Based on a literature review very few articles have been published on (5S,6R)-5-(benzoyloxy)-6-hydroxy-2-methyl-6-[(1R,2R,4R,5R,7S,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl]heptan-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042208562D          

 45 49  0  0  1  0            999 V2000
   -2.2261   -4.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -4.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -5.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -5.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7320   -4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6900   -4.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6227   -6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 44 45  1  1  0  0  0
M  END

     RDKit          3D

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 21 67  1  0
 22 68  1  0
 23 69  1  6
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 27 74  1  0
 29 75  1  0
 32 76  1  6
 33 77  1  0
 33 78  1  0
 34 79  1  6
 35 80  1  0
 36 81  1  6
 37 82  1  0
 38 83  1  0
 38 84  1  0
 40 85  1  0
 40 86  1  0
 40 87  1  0
 41 88  1  6
 42 89  1  0
 42 90  1  0
 43 91  1  0
 43 92  1  0
 45 93  1  0
 45 94  1  0
 45 95  1  0
M  END


  Mrv1652309042208562D          

 45 49  0  0  1  0            999 V2000
   -2.2261   -4.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -4.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -5.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -5.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -3.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -4.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -5.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -6.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -6.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -6.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2132   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  1  0  0  0
 23 20  1  1  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  6  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 28  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 23 44  1  0  0  0  0
 26 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0190305

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(C)(C)CC[C@H](OC(=O)C1=CC=CC=C1)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O9/c1-21(37)45-32(2,3)15-14-30(44-31(41)22-10-8-7-9-11-22)35(6,42)29-13-17-36(43)24-18-26(38)25-19-27(39)28(40)20-33(25,4)23(24)12-16-34(29,36)5/h7-11,18,23,25,27-30,39-40,42-43H,12-17,19-20H2,1-6H3/t23-,25+,27+,28+,29-,30-,33+,34+,35+,36+/m0/s1

> <INCHI_KEY>
IZIFJCWKPSZQQU-KSTNTAKLSA-N

> <FORMULA>
C36H50O9

> <MOLECULAR_WEIGHT>
626.787

> <EXACT_MASS>
626.34548319

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.80346339352947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R)-5-(benzoyloxy)-6-hydroxy-2-methyl-6-[(1R,2R,4R,5R,7S,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptan-2-yl acetate

> <JCHEM_LOGP>
3.546287463666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.814927819715027

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.336686899275989

> <JCHEM_PKA_STRONGEST_BASIC>
-3.153288443303487

> <JCHEM_POLAR_SURFACE_AREA>
150.58999999999997

> <JCHEM_REFRACTIVITY>
167.84930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R)-5-(benzoyloxy)-6-hydroxy-2-methyl-6-[(1R,2R,4R,5R,7S,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.155  -8.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.630  -8.878   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.050 -10.305   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.685  -7.663   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.370  -9.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.051  -6.348   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.366  -8.084   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.837  -7.079   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.417  -8.505   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.943  -8.716   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.888  -7.500   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.523 -10.142   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.049 -10.353   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.629 -11.779   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.684 -12.995   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.158 -12.785   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.578 -11.358   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.998  -6.808   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.566  -4.918   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   10   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   44                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   44                                             
CONECT   27   26                                                            
CONECT   28   26   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   32   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   28   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   23   26   45                                             
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
(5S,6R)-5-(Benzoyloxy)-6-hydroxy-2-methyl-6-[(1R,2R,4R,5R,7S,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0,.0,]heptadec-9-en-14-yl]heptan-2-yl acetic acid	Generator

Chemical Formula

C₃₆H₅₀O₉

Average Mass

626.7870 Da

Monoisotopic Mass

626.34548 Da

IUPAC Name

(5S,6R)-5-(benzoyloxy)-6-hydroxy-2-methyl-6-[(1R,2R,4R,5R,7S,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptan-2-yl acetate

Traditional Name

(5S,6R)-5-(benzoyloxy)-6-hydroxy-2-methyl-6-[(1R,2R,4R,5R,7S,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptan-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C)(C)CC[C@H](OC(=O)C1=CC=CC=C1)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C36H50O9/c1-21(37)45-32(2,3)15-14-30(44-31(41)22-10-8-7-9-11-22)35(6,42)29-13-17-36(43)24-18-26(38)25-19-27(39)28(40)20-33(25,4)23(24)12-16-34(29,36)5/h7-11,18,23,25,27-30,39-40,42-43H,12-17,19-20H2,1-6H3/t23-,25+,27+,28+,29-,30-,33+,34+,35+,36+/m0/s1

InChI Key

IZIFJCWKPSZQQU-KSTNTAKLSA-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
Silene vulgaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Tetrahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholesterol-skeleton
Tetrahydroxy bile acid, alcohol, or derivatives
Cholestane-skeleton
Ecdysteroid
20-hydroxysteroid
Steroid ester
3-hydroxy-delta-7-steroid
3-hydroxysteroid
2-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
Oxosteroid
3-beta-hydroxysteroid
6-oxosteroid
Delta-7-steroid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Cyclohexenone
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Ketone
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.55	ChemAxon
pKa (Strongest Acidic)	13.34	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	167.85 m³·mol⁻¹	ChemAxon
Polarizability	69.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162942399

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5s,6r)-6-[(1s,3as,5as,7r,8r,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(benzoyloxy)-6-hydroxy-2-methylheptan-2-yl acetate (NP0190305)

MOL for NP0190305 ((5s,6r)-6-[(1s,3as,5as,7r,8r,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(benzoyloxy)-6-hydroxy-2-methylheptan-2-yl acetate)

3D MOL for NP0190305 ((5s,6r)-6-[(1s,3as,5as,7r,8r,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(benzoyloxy)-6-hydroxy-2-methylheptan-2-yl acetate)

3D SDF for NP0190305 ((5s,6r)-6-[(1s,3as,5as,7r,8r,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(benzoyloxy)-6-hydroxy-2-methylheptan-2-yl acetate)

3D-SDF for NP0190305 ((5s,6r)-6-[(1s,3as,5as,7r,8r,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(benzoyloxy)-6-hydroxy-2-methylheptan-2-yl acetate)

PDB for NP0190305 ((5s,6r)-6-[(1s,3as,5as,7r,8r,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(benzoyloxy)-6-hydroxy-2-methylheptan-2-yl acetate)

3D PDB for NP0190305 ((5s,6r)-6-[(1s,3as,5as,7r,8r,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(benzoyloxy)-6-hydroxy-2-methylheptan-2-yl acetate)

SMILES for NP0190305 ((5s,6r)-6-[(1s,3as,5as,7r,8r,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(benzoyloxy)-6-hydroxy-2-methylheptan-2-yl acetate)

INCHI for NP0190305 ((5s,6r)-6-[(1s,3as,5as,7r,8r,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(benzoyloxy)-6-hydroxy-2-methylheptan-2-yl acetate)

Structure for NP0190305 ((5s,6r)-6-[(1s,3as,5as,7r,8r,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(benzoyloxy)-6-hydroxy-2-methylheptan-2-yl acetate)

3D Structure for NP0190305 ((5s,6r)-6-[(1s,3as,5as,7r,8r,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(benzoyloxy)-6-hydroxy-2-methylheptan-2-yl acetate)