NP-MRD: Showing NP-Card for (1r,3ar,3bs,5r,7s,9ar,9br,11r,11as)-3a,3b,11-trihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl acetate (NP0297881)

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Record Information

Version

2.0

Created at

2022-09-10 08:37:59 UTC

Updated at

2022-09-10 08:37:59 UTC

NP-MRD ID

NP0297881

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

12Beta-Hydroxyscilliroside belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. (1r,3ar,3bs,5r,7s,9ar,9br,11r,11as)-3a,3b,11-trihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl acetate is found in Drimia maritima. (1r,3ar,3bs,5r,7s,9ar,9br,11r,11as)-3a,3b,11-trihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl acetate was first documented in 1994 (PMID: 17236017). Based on a literature review very few articles have been published on 12beta-Hydroxyscilliroside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102210382D          

 45 50  0  0  1  0            999 V2000
    2.8417    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4023    1.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309102210382D          

 45 50  0  0  1  0            999 V2000
    2.8417    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493    3.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4023    1.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -2.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7422    1.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4128   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007   -2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5340    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  6  0  0  0
  9 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  1  0  0  0
 31 44  1  0  0  0  0
 44 45  2  0  0  0  0
  5 45  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297881

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C[C@]2(O)[C@H](C[C@@H](O)[C@]3(C)[C@H](CC[C@]23O)C2=COC(=O)C=C2)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O13/c1-15(34)43-20-12-31(40)22(11-23(35)30(3)18(7-9-32(30,31)41)16-4-5-24(36)42-14-16)29(2)8-6-17(10-19(20)29)44-28-27(39)26(38)25(37)21(13-33)45-28/h4-5,10,14,17-18,20-23,25-28,33,35,37-41H,6-9,11-13H2,1-3H3/t17-,18+,20+,21+,22+,23+,25+,26-,27+,28+,29-,30-,31-,32+/m0/s1

> <INCHI_KEY>
MAIXBILZXWMSJJ-DVEAJAFWSA-N

> <FORMULA>
C32H44O13

> <MOLECULAR_WEIGHT>
636.691

> <EXACT_MASS>
636.278191477

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
65.47449287138731

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,8R,10S,11R,14S,15S,16R)-10,11,16-trihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-8-yl acetate

> <JCHEM_LOGP>
-1.840429198000004

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.847164980291957

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.14398282549208

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980671245958118

> <JCHEM_POLAR_SURFACE_AREA>
212.67

> <JCHEM_REFRACTIVITY>
155.11100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8R,10S,11R,14S,15S,16R)-10,11,16-trihydroxy-2,15-dimethyl-14-(6-oxopyran-3-yl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       5.305   5.479   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.789   5.750   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.265   7.199   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.796   4.573   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.351   2.583   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.928  -2.940   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.772  -3.912   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.717  -5.127   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.247  -4.122   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.985   2.670   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.168  -1.314   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.637  -3.939   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.121  -4.210   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.716  -0.500   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.207   0.406   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.730   1.854   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.326   1.947   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   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   25                                             
CONECT    8    7                                                            
CONECT    9    7   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   25                                             
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16                                                       
CONECT   23   15   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    7   13   26                                             
CONECT   26   25                                                            
CONECT   27    9   28   29   45                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   44                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33   43                                                  
CONECT   43   42                                                            
CONECT   44   31   45                                                       
CONECT   45   44    5   27                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
12b-Hydroxyscilliroside	Generator
12Β-hydroxyscilliroside	Generator

Chemical Formula

C₃₂H₄₄O₁₃

Average Mass

636.6910 Da

Monoisotopic Mass

636.27819 Da

IUPAC Name

(1R,2R,5S,8R,10S,11R,14S,15S,16R)-10,11,16-trihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-8-yl acetate

Traditional Name

(1R,2R,5S,8R,10S,11R,14S,15S,16R)-10,11,16-trihydroxy-2,15-dimethyl-14-(6-oxopyran-3-yl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-8-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@]2(O)[C@H](C[C@@H](O)[C@]3(C)[C@H](CC[C@]23O)C2=COC(=O)C=C2)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12

InChI Identifier

InChI=1S/C32H44O13/c1-15(34)43-20-12-31(40)22(11-23(35)30(3)18(7-9-32(30,31)41)16-4-5-24(36)42-14-16)29(2)8-6-17(10-19(20)29)44-28-27(39)26(38)25(37)21(13-33)45-28/h4-5,10,14,17-18,20-23,25-28,33,35,37-41H,6-9,11-13H2,1-3H3/t17-,18+,20+,21+,22+,23+,25+,26-,27+,28+,29-,30-,31-,32+/m0/s1

InChI Key

MAIXBILZXWMSJJ-DVEAJAFWSA-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
Drimia maritima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Substituents

Steroidal glycoside
Bufanolide-skeleton
Steroid ester
Hydroxysteroid
14-hydroxysteroid
12-hydroxysteroid
Delta-4-steroid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Pyranone
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	-1.8	ChemAxon
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	155.11 m³·mol⁻¹	ChemAxon
Polarizability	65.47 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

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

101662844

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Krenn L, Kopp B, Deim A, Robien W, Kubelka W: About the bufadienolide complex of "red" squill. Planta Med. 1994 Feb;60(1):63-9. doi: 10.1055/s-2006-959410. [PubMed:17236017 ]
LOTUS database [Link]

Showing NP-Card for (1r,3ar,3bs,5r,7s,9ar,9br,11r,11as)-3a,3b,11-trihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl acetate (NP0297881)

MOL for NP0297881 ((1r,3ar,3bs,5r,7s,9ar,9br,11r,11as)-3a,3b,11-trihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl acetate)

3D MOL for NP0297881 ((1r,3ar,3bs,5r,7s,9ar,9br,11r,11as)-3a,3b,11-trihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl acetate)

3D SDF for NP0297881 ((1r,3ar,3bs,5r,7s,9ar,9br,11r,11as)-3a,3b,11-trihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl acetate)

3D-SDF for NP0297881 ((1r,3ar,3bs,5r,7s,9ar,9br,11r,11as)-3a,3b,11-trihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl acetate)

PDB for NP0297881 ((1r,3ar,3bs,5r,7s,9ar,9br,11r,11as)-3a,3b,11-trihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl acetate)

3D PDB for NP0297881 ((1r,3ar,3bs,5r,7s,9ar,9br,11r,11as)-3a,3b,11-trihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl acetate)

SMILES for NP0297881 ((1r,3ar,3bs,5r,7s,9ar,9br,11r,11as)-3a,3b,11-trihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl acetate)

INCHI for NP0297881 ((1r,3ar,3bs,5r,7s,9ar,9br,11r,11as)-3a,3b,11-trihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl acetate)

Structure for NP0297881 ((1r,3ar,3bs,5r,7s,9ar,9br,11r,11as)-3a,3b,11-trihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl acetate)

3D Structure for NP0297881 ((1r,3ar,3bs,5r,7s,9ar,9br,11r,11as)-3a,3b,11-trihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl acetate)