NP-MRD: Showing NP-Card for (1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol (NP0299141)

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Record Information

Version

2.0

Created at

2022-09-10 10:48:03 UTC

Updated at

2022-09-10 10:48:03 UTC

NP-MRD ID

NP0299141

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol

Description

(24S)-24-O-(beta-d-xylopyranosyl)-5alpha-cholestane-3beta,6alpha,8,15beta,16beta,24-hexaol 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,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol is found in Distolasterias nipon. (1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol was first documented in 2008 (PMID: 18365748). Based on a literature review very few articles have been published on (24s)-24-O-(beta-d-xylopyranosyl)-5alpha-cholestane-3beta,6alpha,8,15beta,16beta,24-hexaol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102212482D          

 42 46  0  0  1  0            999 V2000
   -0.7071   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2261   -4.6434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7325   -5.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -4.7563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0980   -5.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
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 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END

     RDKit          3D

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 29 83  1  0
 29 84  1  0
 28 82  1  1
 27 79  1  0
 27 80  1  0
 27 81  1  0
 25 77  1  0
 25 78  1  0
 24 75  1  0
 24 76  1  0
 22 73  1  1
 23 74  1  0
 21 71  1  0
 21 72  1  0
 20 70  1  1
 18 68  1  6
 19 69  1  0
 17 66  1  0
 17 67  1  0
 16 65  1  0
 34 90  1  6
 36 91  1  0
 36 92  1  0
 37 93  1  1
 38 94  1  0
 39 95  1  1
 40 96  1  0
 41 97  1  6
 42 98  1  0
M  END


  Mrv1652309102212482D          

 42 46  0  0  1  0            999 V2000
   -0.7071   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  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
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2134   -3.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -3.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -3.8792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3543   -3.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -4.6434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7325   -5.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -4.7563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0980   -5.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 14 31  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  1  0  0  0
  4 33  1  6  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0299141

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H](CC[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@@H](O)C[C@@]21O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H56O10/c1-15(2)21(42-29-27(39)24(36)20(35)14-41-29)7-6-16(3)23-25(37)26(38)28-31(23,5)11-9-22-30(4)10-8-17(33)12-18(30)19(34)13-32(22,28)40/h15-29,33-40H,6-14H2,1-5H3/t16-,17+,18-,19+,20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30+,31-,32+/m1/s1

> <INCHI_KEY>
QNJGKRPAAIMUAR-VYUCLCGOSA-N

> <FORMULA>
C32H56O10

> <MOLECULAR_WEIGHT>
600.79

> <EXACT_MASS>
600.387348003

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
66.77235607053237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7S,8S,10S,11S,12S,13R,14R,15R)-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12,13-pentol

> <JCHEM_LOGP>
0.18623276633333247

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.149706601326312

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.22007129907741

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6909864972759863

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
153.74200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7S,8S,10S,11S,12S,13R,14R,15R)-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12,13-pentol

> <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      -1.320  -5.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.151  -4.015   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.624  -0.764   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.313  -1.800   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.159  -7.873   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.265  -6.236   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.791  -6.025   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.736  -7.241   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.261  -7.031   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.155  -8.668   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.101  -9.884   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.630  -8.878   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.050 -10.305   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   31                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   31                                                  
CONECT   15   14   16   17   28                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   15   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   14    9   32                                             
CONECT   32   31                                                            
CONECT   33    4   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
(24S)-24-O-(b-D-Xylopyranosyl)-5a-cholestane-3b,6a,8,15b,16b,24-hexaol	Generator
(24S)-24-O-(Β-D-xylopyranosyl)-5α-cholestane-3β,6α,8,15β,16β,24-hexaol	Generator

Chemical Formula

C₃₂H₅₆O₁₀

Average Mass

600.7900 Da

Monoisotopic Mass

600.38735 Da

IUPAC Name

(1R,2S,5S,7S,8S,10S,11S,12S,13R,14R,15R)-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12,13-pentol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](CC[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@@H](O)C[C@@]21O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C32H56O10/c1-15(2)21(42-29-27(39)24(36)20(35)14-41-29)7-6-16(3)23-25(37)26(38)28-31(23,5)11-9-22-30(4)10-8-17(33)12-18(30)19(34)13-32(22,28)40/h15-29,33-40H,6-14H2,1-5H3/t16-,17+,18-,19+,20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30+,31-,32+/m1/s1

InChI Key

QNJGKRPAAIMUAR-VYUCLCGOSA-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
Distolasterias nipon	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

Tetrahydroxy bile acid, alcohol, or derivatives
Steroidal glycoside
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-hydroxysteroid
6-hydroxysteroid
3-beta-hydroxysteroid
16-hydroxysteroid
16-beta-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.19	ChemAxon
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	180.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	153.74 m³·mol⁻¹	ChemAxon
Polarizability	66.77 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

Not Available

Chemspider ID

29213918

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129864842

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kicha AA, Kapustina II, Ivanchina NV, Kalinovskiiii AI, Dmitrenok IS, Stonik VA, Pal'ianova NV, Pankova TM, Starostina MV: [Polyhydroxylated steroid compounds from the Far Eastern starfish Distolasterias nipon]. Bioorg Khim. 2008 Jan-Feb;34(1):129-35. doi: 10.1134/s1068162008010160. [PubMed:18365748 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol (NP0299141)

MOL for NP0299141 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)

3D MOL for NP0299141 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)

3D SDF for NP0299141 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)

3D-SDF for NP0299141 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)

PDB for NP0299141 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)

3D PDB for NP0299141 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)

SMILES for NP0299141 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)

INCHI for NP0299141 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)

Structure for NP0299141 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)

3D Structure for NP0299141 ((1r,2r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol)