NP-MRD: Showing NP-Card for 5-{3a,4,7,10-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}pyran-2-one (NP0194751)

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Record Information

Version

2.0

Created at

2022-09-04 12:28:24 UTC

Updated at

2022-09-04 12:28:25 UTC

NP-MRD ID

NP0194751

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{3a,4,7,10-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}pyran-2-one

Description

5-{5,9,11,17-Tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}-2H-pyran-2-one 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. 5-{3a,4,7,10-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}pyran-2-one is found in Rhabdophis tigrinus. Based on a literature review very few articles have been published on 5-{5,9,11,17-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}-2H-pyran-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042214282D          

 30 34  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -2.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 64 68  0  0  0  0  0  0  0  0999 V2000
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   -2.2912    0.1757   -0.9462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6603   -1.2025   -1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014   -1.5632   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0254   -0.3966   -1.0774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2756   -0.8693   -0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1256    1.7406    2.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.2620    0.8419 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0701    0.2085   -2.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    0.1666   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161    0.2625    0.3467 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0224    1.6350    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.5671    0.7940 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3083   -0.0334    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816   -0.6170   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780   -0.1578   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6951    0.8879   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    1.3322   -1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270    1.4088    0.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981    1.0022    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.5991    2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.4249    2.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812   -0.5485    1.1040 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0817   -1.8916    0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    1.9102   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    1.6022   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160    0.5206   -3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446   -2.0146   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4717   -2.2644   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -2.1381   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5718    0.6720    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.1207    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    2.3576    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -1.2581    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    1.4915   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -1.2900   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    0.4338   -3.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966   -0.5887   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    1.1456   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    2.3337    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461    2.1320    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    1.6981    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -1.6095    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238   -1.4436   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556   -0.5901   -2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216    1.4900    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8574   -2.5002    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  1
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  8 42  1  1
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  5 38  1  6
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  3 34  1  0
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  1 31  1  0
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 30 64  1  0
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 19 56  1  6
 26 59  1  0
 22 58  1  0
 21 57  1  0
M  END


  Mrv1652309042214282D          

 30 34  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CC(O)C3C(C(O)CC4CC(O)CCC34C)C1(O)CCC2C1=COC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O6/c1-22-7-5-15(25)9-14(22)10-17(26)21-20(22)18(27)11-23(2)16(6-8-24(21,23)29)13-3-4-19(28)30-12-13/h3-4,12,14-18,20-21,25-27,29H,5-11H2,1-2H3

> <INCHI_KEY>
NVZSFKNAUBITLK-UHFFFAOYSA-N

> <FORMULA>
C24H34O6

> <MOLECULAR_WEIGHT>
418.53

> <EXACT_MASS>
418.235538815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.76331910885595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{5,9,11,17-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}-2H-pyran-2-one

> <JCHEM_LOGP>
0.6228349066666683

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.70161347884951

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.9509517505217

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569801088491413

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
111.65189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-{5,9,11,17-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pyran-2-one

> <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       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.032   4.031   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.613  -4.122   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.088  -3.912   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.858  -5.127   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.493  -2.485   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   13                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   29                                                  
CONECT   13   12    2   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   29                                             
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20                                                       
CONECT   27   19   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   12   17   30                                             
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₄O₆

Average Mass

418.5300 Da

Monoisotopic Mass

418.23554 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC12CC(O)C3C(C(O)CC4CC(O)CCC34C)C1(O)CCC2C1=COC(=O)C=C1

InChI Identifier

InChI=1S/C24H34O6/c1-22-7-5-15(25)9-14(22)10-17(26)21-20(22)18(27)11-23(2)16(6-8-24(21,23)29)13-3-4-19(28)30-12-13/h3-4,12,14-18,20-21,25-27,29H,5-11H2,1-2H3

InChI Key

NVZSFKNAUBITLK-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
Rhabdophis tigrinus	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

Bufanolide-skeleton
3-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
11-hydroxysteroid
7-hydroxysteroid
Pyranone
Pyran
Tertiary alcohol
Heteroaromatic compound
Cyclic alcohol
Secondary alcohol
Lactone
Oxacycle
Polyol
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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

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

162927575

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{3a,4,7,10-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}pyran-2-one (NP0194751)

MOL for NP0194751 (5-{3a,4,7,10-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}pyran-2-one)

3D MOL for NP0194751 (5-{3a,4,7,10-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}pyran-2-one)

3D SDF for NP0194751 (5-{3a,4,7,10-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}pyran-2-one)

3D-SDF for NP0194751 (5-{3a,4,7,10-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}pyran-2-one)

PDB for NP0194751 (5-{3a,4,7,10-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}pyran-2-one)

3D PDB for NP0194751 (5-{3a,4,7,10-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}pyran-2-one)

SMILES for NP0194751 (5-{3a,4,7,10-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}pyran-2-one)

INCHI for NP0194751 (5-{3a,4,7,10-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}pyran-2-one)

Structure for NP0194751 (5-{3a,4,7,10-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}pyran-2-one)

3D Structure for NP0194751 (5-{3a,4,7,10-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}pyran-2-one)