NP-MRD: Showing NP-Card for [(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-1-[(2r)-5-ethyl-6-methylhept-6-en-2-yl]-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid (NP0258184)

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Record Information

Version

2.0

Created at

2022-09-07 23:31:16 UTC

Updated at

2022-09-07 23:31:16 UTC

NP-MRD ID

NP0258184

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-1-[(2r)-5-ethyl-6-methylhept-6-en-2-yl]-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid

Description

CHEMBL1207863 belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Based on a literature review very few articles have been published on CHEMBL1207863.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082201312D          

 46 49  0  0  1  0            999 V2000
    5.8235   -4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485   -4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485   -3.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860   -4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985   -3.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1235   -3.4573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5360   -4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5360   -2.7428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2005   -1.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136   -1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5280   -1.8496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.8272    0.8262    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7542   -2.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9696   -3.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565   -2.6566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1016   -3.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
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 45 46  1  1  0  0  0
M  END

     RDKit          3D

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  1 48  1  0
M  END


  Mrv1652309082201312D          

 46 49  0  0  1  0            999 V2000
    5.8235   -4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485   -4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485   -3.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860   -4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985   -3.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1235   -3.4573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5360   -4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5360   -2.7428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2005   -1.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136   -1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5280   -1.8496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6143   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3126   -1.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4842   -0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2688   -0.5328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4403    0.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272    0.8262    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3793    1.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2752    0.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2141    1.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -1.0848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6665   -0.8299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8380   -0.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2796   -1.3819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0642   -1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2358   -0.3200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4073    0.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0427   -0.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4288   -0.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1081   -2.1889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7212   -2.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496   -3.5479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3781   -4.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7427   -3.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3566   -3.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3235   -2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7104   -1.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5388   -2.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9257   -2.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7542   -2.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9696   -3.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565   -2.6566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1016   -3.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 24 18  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 45  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0258184

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O13S3/c1-8-19(17(2)3)10-9-18(4)20-11-13-30(7)22-15-23(41-44(32,33)34)25-26(31)27(43-46(38,39)40)24(42-45(35,36)37)16-28(25,5)21(22)12-14-29(20,30)6/h12,18-20,22-27,31H,2,8-11,13-16H2,1,3-7H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)/t18-,19?,20-,22-,23+,24+,25+,26-,27-,28-,29-,30+/m1/s1

> <INCHI_KEY>
FMHAOQGZBOIUJA-DGUJHYRISA-N

> <FORMULA>
C30H50O13S3

> <MOLECULAR_WEIGHT>
714.9

> <EXACT_MASS>
714.241355192

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
74.04095810944251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,4S,5S,6R,7R,8S,10S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-6-hydroxy-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-8-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
-0.8381172531778777

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.9344507536924551

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4588647683703186

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3731210484289393

> <JCHEM_POLAR_SURFACE_AREA>
211.02999999999997

> <JCHEM_REFRACTIVITY>
168.2108

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,4S,5S,6R,7R,8S,10S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-6-hydroxy-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-8-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      10.871  -9.121   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.411  -9.121   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.181 -10.455   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.181  -7.787   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.411  -6.454   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.181  -5.120   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.721  -7.787   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.491  -6.454   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.031  -6.454   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.801  -7.787   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.801  -5.120   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.174  -3.713   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.319  -2.683   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.652  -3.453   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.813  -1.921   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.117  -2.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.437  -1.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.902  -0.994   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      23.222   0.512   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0      22.077   1.542   0.000  0.00  0.00           S+0
HETATM   21  O   UNK     0      23.108   2.687   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      21.047   0.398   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      20.933   2.573   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      24.046  -2.025   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.511  -1.549   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      25.831  -0.043   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      26.655  -2.580   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      28.120  -2.104   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0      28.440  -0.597   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0      28.760   0.909   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      29.946  -0.917   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      26.934  -0.277   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      26.335  -4.086   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      27.480  -5.116   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0      27.159  -6.623   0.000  0.00  0.00           S+0
HETATM   36  O   UNK     0      26.839  -8.129   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      25.653  -6.302   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      28.666  -6.943   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      24.870  -4.562   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.726  -3.531   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.406  -5.038   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.261  -4.007   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.941  -5.514   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.477  -5.989   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.332  -4.959   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.856  -6.424   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   45                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   45                                             
CONECT   15   14                                                            
CONECT   16   14   17   42                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   18   25   40                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   27   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   33   40                                                       
CONECT   40   39   24   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   16   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   11   14   46                                             
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₁₃S₃

Average Mass

714.9000 Da

Monoisotopic Mass

714.24136 Da

IUPAC Name

[(2S,4S,5S,6R,7R,8S,10S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-6-hydroxy-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-8-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H50O13S3/c1-8-19(17(2)3)10-9-18(4)20-11-13-30(7)22-15-23(41-44(32,33)34)25-26(31)27(43-46(38,39)40)24(42-45(35,36)37)16-28(25,5)21(22)12-14-29(20,30)6/h12,18-20,22-27,31H,2,8-11,13-16H2,1,3-7H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)/t18-,19?,20-,22-,23+,24+,25+,26-,27-,28-,29-,30+/m1/s1

InChI Key

FMHAOQGZBOIUJA-DGUJHYRISA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Stigmastane-skeleton
Triterpenoid
Sulfated steroid skeleton
4-hydroxysteroid
Hydroxysteroid
14-alpha-methylsteroid
Cyclitol or derivatives
Sulfate-ester
Sulfuric acid monoester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	-0.84	ChemAxon
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	211.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	168.21 m³·mol⁻¹	ChemAxon
Polarizability	74.04 Å³	ChemAxon
Number of Rings	4	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

25064959

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24970972

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-1-[(2r)-5-ethyl-6-methylhept-6-en-2-yl]-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid (NP0258184)

MOL for NP0258184 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-1-[(2r)-5-ethyl-6-methylhept-6-en-2-yl]-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D MOL for NP0258184 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-1-[(2r)-5-ethyl-6-methylhept-6-en-2-yl]-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D SDF for NP0258184 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-1-[(2r)-5-ethyl-6-methylhept-6-en-2-yl]-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D-SDF for NP0258184 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-1-[(2r)-5-ethyl-6-methylhept-6-en-2-yl]-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

PDB for NP0258184 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-1-[(2r)-5-ethyl-6-methylhept-6-en-2-yl]-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D PDB for NP0258184 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-1-[(2r)-5-ethyl-6-methylhept-6-en-2-yl]-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

SMILES for NP0258184 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-1-[(2r)-5-ethyl-6-methylhept-6-en-2-yl]-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

INCHI for NP0258184 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-1-[(2r)-5-ethyl-6-methylhept-6-en-2-yl]-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

Structure for NP0258184 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-1-[(2r)-5-ethyl-6-methylhept-6-en-2-yl]-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D Structure for NP0258184 ([(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-1-[(2r)-5-ethyl-6-methylhept-6-en-2-yl]-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)