NP-MRD: Showing NP-Card for [(1r,3as,3bs,5ar,6r,7s,9as,9bs,11ar)-6-{[(2r,5r)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-1-ethenyl-9a-(hydroxymethyl)-11a-methyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid (NP0304504)

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Record Information

Version

2.0

Created at

2022-09-10 19:38:37 UTC

Updated at

2022-09-10 19:38:37 UTC

NP-MRD ID

NP0304504

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,3as,3bs,5ar,6r,7s,9as,9bs,11ar)-6-{[(2r,5r)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-1-ethenyl-9a-(hydroxymethyl)-11a-methyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid

Description

Ptilosaponoside A belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. [(1r,3as,3bs,5ar,6r,7s,9as,9bs,11ar)-6-{[(2r,5r)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-1-ethenyl-9a-(hydroxymethyl)-11a-methyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid is found in Ptilocaulis spiculifer. [(1r,3as,3bs,5ar,6r,7s,9as,9bs,11ar)-6-{[(2r,5r)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-1-ethenyl-9a-(hydroxymethyl)-11a-methyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid was first documented in 2009 (PMID: 19228002). Based on a literature review very few articles have been published on ptilosaponoside A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102221382D          

 43 47  0  0  1  0            999 V2000
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 42  1  0  0  0  0
  3 42  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309102221382D          

 43 47  0  0  1  0            999 V2000
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    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
    6.6095   -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  1  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1701    0.2471    0.0000 C   0  0  2  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
    5.8261    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    1.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    1.5085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5746    2.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989    2.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    3.0604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352    3.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2978    3.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    2.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4504    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625    1.1683    0.0000 O   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
    9.2974   -2.2757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667   -2.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9281   -1.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292   -2.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   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
    6.5807   -3.4873    0.0000 O   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  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  6 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0304504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@@H](O[C@@H]5OC(CO)[C@@H](O)C(OS(O)(=O)=O)C5O)[C@H](CC[C@]34CO)OS(O)(=O)=O)[C@@H]1CC[C@@H]2C=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O14S2/c1-3-14-4-6-16-15-5-7-18-23(39-25-22(31)24(41-43(35,36)37)21(30)20(12-28)38-25)19(40-42(32,33)34)9-11-27(18,13-29)17(15)8-10-26(14,16)2/h3,14-25,28-31H,1,4-13H2,2H3,(H,32,33,34)(H,35,36,37)/t14-,15-,16-,17-,18-,19-,20?,21+,22?,23+,24?,25-,26+,27-/m0/s1

> <INCHI_KEY>
WUJFWRYOPRJJBL-FHSMWCEHSA-N

> <FORMULA>
C27H44O14S2

> <MOLECULAR_WEIGHT>
656.76

> <EXACT_MASS>
656.217248445

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.46367032568799

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2S,5S,6R,7R,10S,11S,14R,15R)-6-{[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-14-ethenyl-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
-2.5394656849354185

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.5170982884052053

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.155834032975016

> <JCHEM_PKA_STRONGEST_BASIC>
-2.760320674381828

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999996

> <JCHEM_REFRACTIVITY>
147.76549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,5S,6R,7R,10S,11S,14R,15R)-6-{[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-14-ethenyl-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid

> <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       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.377  -0.716   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.384   0.461   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.875   1.368   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.360   1.096   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.367   2.274   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.399   2.816   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.406   3.993   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.915   3.087   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.438   4.535   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0      12.445   5.713   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0      11.452   6.890   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.622   6.705   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.268   4.720   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.907   1.910   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.423   2.181   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0      17.355  -4.248   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0      16.178  -5.241   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      18.532  -3.255   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      18.348  -5.425   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   42                                                  
CONECT    7    6    8   39                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   36                                                  
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   20   13   27                                                  
CONECT   27   26                                                            
CONECT   28   11   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   28   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   10   37   39                                             
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36    7   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    6    3   43                                             
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄O₁₄S₂

Average Mass

656.7600 Da

Monoisotopic Mass

656.21725 Da

IUPAC Name

[(1S,2S,5S,6R,7R,10S,11S,14R,15R)-6-{[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-14-ethenyl-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@@H](O[C@@H]5OC(CO)[C@@H](O)C(OS(O)(=O)=O)C5O)[C@H](CC[C@]34CO)OS(O)(=O)=O)[C@@H]1CC[C@@H]2C=C

InChI Identifier

InChI=1S/C27H44O14S2/c1-3-14-4-6-16-15-5-7-18-23(39-25-22(31)24(41-43(35,36)37)21(30)20(12-28)38-25)19(40-42(32,33)34)9-11-27(18,13-29)17(15)8-10-26(14,16)2/h3,14-25,28-31H,1,4-13H2,2H3,(H,32,33,34)(H,35,36,37)/t14-,15-,16-,17-,18-,19-,20?,21+,22?,23+,24?,25-,26+,27-/m0/s1

InChI Key

WUJFWRYOPRJJBL-FHSMWCEHSA-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
Ptilocaulis spiculifer	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Sulfated steroid skeleton
Pregnane-skeleton
19-hydroxysteroid
Hydroxysteroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Sulfuric acid ester
Alkyl sulfate
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Alcohol
Organooxygen compound
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Other Steroid conjugates (LMST05050001 )

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	-2.5	ChemAxon
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.58 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	147.77 m³·mol⁻¹	ChemAxon
Polarizability	65.46 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

C00047551

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

52931551

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gabant M, Schmitz-Afonso I, Gallard JF, Menou JL, Laurent D, Debitus C, Al-Mourabit A: Sulfated steroids: ptilosteroids A-C and ptilosaponosides A and B from the Solomon Islands marine sponge Ptilocaulis spiculifer. J Nat Prod. 2009 Apr;72(4):760-3. doi: 10.1021/np800758c. [PubMed:19228002 ]
LOTUS database [Link]

Showing NP-Card for [(1r,3as,3bs,5ar,6r,7s,9as,9bs,11ar)-6-{[(2r,5r)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-1-ethenyl-9a-(hydroxymethyl)-11a-methyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid (NP0304504)

MOL for NP0304504 ([(1r,3as,3bs,5ar,6r,7s,9as,9bs,11ar)-6-{[(2r,5r)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-1-ethenyl-9a-(hydroxymethyl)-11a-methyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D MOL for NP0304504 ([(1r,3as,3bs,5ar,6r,7s,9as,9bs,11ar)-6-{[(2r,5r)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-1-ethenyl-9a-(hydroxymethyl)-11a-methyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D SDF for NP0304504 ([(1r,3as,3bs,5ar,6r,7s,9as,9bs,11ar)-6-{[(2r,5r)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-1-ethenyl-9a-(hydroxymethyl)-11a-methyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D-SDF for NP0304504 ([(1r,3as,3bs,5ar,6r,7s,9as,9bs,11ar)-6-{[(2r,5r)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-1-ethenyl-9a-(hydroxymethyl)-11a-methyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

PDB for NP0304504 ([(1r,3as,3bs,5ar,6r,7s,9as,9bs,11ar)-6-{[(2r,5r)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-1-ethenyl-9a-(hydroxymethyl)-11a-methyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D PDB for NP0304504 ([(1r,3as,3bs,5ar,6r,7s,9as,9bs,11ar)-6-{[(2r,5r)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-1-ethenyl-9a-(hydroxymethyl)-11a-methyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

SMILES for NP0304504 ([(1r,3as,3bs,5ar,6r,7s,9as,9bs,11ar)-6-{[(2r,5r)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-1-ethenyl-9a-(hydroxymethyl)-11a-methyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

INCHI for NP0304504 ([(1r,3as,3bs,5ar,6r,7s,9as,9bs,11ar)-6-{[(2r,5r)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-1-ethenyl-9a-(hydroxymethyl)-11a-methyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

Structure for NP0304504 ([(1r,3as,3bs,5ar,6r,7s,9as,9bs,11ar)-6-{[(2r,5r)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-1-ethenyl-9a-(hydroxymethyl)-11a-methyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D Structure for NP0304504 ([(1r,3as,3bs,5ar,6r,7s,9as,9bs,11ar)-6-{[(2r,5r)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-1-ethenyl-9a-(hydroxymethyl)-11a-methyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)