NP-MRD: Showing NP-Card for Sarasinoside C5 (NP0332190)

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Record Information

Version

2.0

Created at

2023-12-05 00:00:37 UTC

Updated at

2024-09-03 04:18:20 UTC

NP-MRD ID

NP0332190

Natural Product DOI

https://doi.org/10.57994/1359

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sarasinoside C5

Description

Sarasinoside C5 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. Based on a literature review very few articles have been published on Sarasinoside C5.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 12052300002D          

 81 88  0  0  1  0            999 V2000
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  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
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -4.4435    0.0000 O   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
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   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
    2.8479    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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  0  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
    7.1376   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351   -0.7453    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
    9.2974   -2.2757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3898   -1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -1.2094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4822   -0.4334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9504    0.1973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383    0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6064    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0777   -2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4216   -2.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2337   -2.6658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.7716   -7.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5201   -5.8649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7080   -6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1762   -5.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8004   -5.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    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
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  2  1  1  6  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  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  2  0  0  0  0
 10  2  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  1  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 29 28  1  1  0  0  0
 30 29  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 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
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 42 41  1  1  0  0  0
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 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 42 50  1  0  0  0  0
 39 51  1  0  0  0  0
 29 51  1  0  0  0  0
 27 52  1  0  0  0  0
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 52 54  1  0  0  0  0
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M  END


  Mrv2104 12052300002D          

 81 88  0  0  1  0            999 V2000
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5218   -1.2340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.3959   -6.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0171   -3.0516    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  2  0  0  0  0  0  0  0  0  0
    5.5766   -3.0487    0.0000 O   0  0  0  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
  2  1  1  6  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  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  2  0  0  0  0
 10  2  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  1  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 29 28  1  1  0  0  0
 30 29  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 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
 40 41  1  0  0  0  0
 42 41  1  1  0  0  0
 43 42  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 42 50  1  0  0  0  0
 39 51  1  0  0  0  0
 29 51  1  0  0  0  0
 27 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  1  6  0  0  0
 56 55  1  1  0  0  0
 57 56  1  0  0  0  0
 57 58  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 57 62  1  0  0  0  0
 62 63  1  1  0  0  0
 62 64  1  0  0  0  0
 64 65  1  1  0  0  0
 64 66  1  0  0  0  0
 66 67  1  1  0  0  0
 67 68  1  0  0  0  0
 66 69  1  0  0  0  0
 56 69  1  0  0  0  0
 54 70  1  0  0  0  0
 70 71  1  0  0  0  0
 26 71  1  0  0  0  0
 24 72  1  0  0  0  0
 72 73  1  0  0  0  0
 74 73  1  0  0  0  0
 74 20  1  0  0  0  0
 74 75  1  1  0  0  0
 74 76  1  0  0  0  0
 76 17  1  0  0  0  0
 76 77  1  6  0  0  0
 76 78  1  0  0  0  0
 78 79  1  0  0  0  0
 80 79  1  0  0  0  0
 80 16  1  0  0  0  0
 10 80  1  0  0  0  0
 80 81  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0332190

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C[C@@H](OC)C2=C3CCC4C(C)(C)[C@H](CC[C@]4(C)[C@@]3(O)CC[C@]12C)O[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](C)CC(=O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C56H90N2O22/c1-24(2)17-28(62)18-25(3)30-19-32(72-10)38-29-11-12-36-53(6,7)37(13-14-55(36,9)56(29,71)16-15-54(30,38)8)79-52-48(44(67)35(23-75-52)78-49-39(57-26(4)60)45(68)42(65)33(20-59)76-49)80-50-40(58-27(5)61)46(69)43(66)34(77-50)22-74-51-47(70)41(64)31(63)21-73-51/h17,25,30-37,39-52,59,63-71H,11-16,18-23H2,1-10H3,(H,57,60)(H,58,61)/t25-,30-,31-,32-,33-,34-,35-,36?,37+,39-,40-,41+,42+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,54-,55+,56-/m1/s1

> <INCHI_KEY>
FPOMBNMOMRROTQ-DDIVYCGTSA-N

> <FORMULA>
C56H90N2O22

> <MOLECULAR_WEIGHT>
1143.328

> <EXACT_MASS>
1142.598522546

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
122.38591313413261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(1R,3R,7S,9aS,9bS,11aR)-9b-hydroxy-3-methoxy-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1H,2H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl]acetamide

> <JCHEM_LOGP>
-1.402667132333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.053404829003119

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.618893881493896

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265804040847564

> <JCHEM_POLAR_SURFACE_AREA>
360.6400000000001

> <JCHEM_REFRACTIVITY>
278.25930000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(1R,3R,7S,9aS,9bS,11aR)-9b-hydroxy-3-methoxy-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1H,2H,3H,4H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-DEC-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-DEC-23         0                                  
HETATM    1  C   UNK     0       5.363  -7.289   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       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.421  -9.300   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.892  -8.295   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       4.215  -4.357   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.624  -0.764   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.316   0.049   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+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      13.323  -0.719   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.185  -1.391   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.871  -3.977   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      19.394  -2.529   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      20.910  -2.257   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.433  -0.809   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      20.441   0.368   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      18.925   0.097   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.402  -1.351   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.932   1.274   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      22.949  -0.538   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      23.473   0.910   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      23.942  -1.715   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      25.458  -1.444   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      23.419  -3.164   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.412  -4.341   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      25.928  -4.070   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      26.920  -5.247   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.436  -4.976   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      28.960  -3.528   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      29.429  -6.154   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      30.945  -5.882   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      28.906  -7.602   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      29.899  -8.779   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      27.390  -7.873   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      26.397  -6.696   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      21.903  -3.435   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      21.380  -4.883   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      19.810  -9.228   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.803 -10.406   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      22.319 -10.135   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      22.842  -8.686   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.849  -7.509   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      24.358  -8.415   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      20.280 -11.854   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      21.272 -13.031   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      18.764 -12.125   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      18.240 -13.574   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      17.771 -10.948   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      16.255 -11.219   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      15.262 -10.042   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      18.294  -9.499   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      16.832  -5.696   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      10.410  -5.691   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4                                                            
CONECT   10    2   11   12   80                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   80                                                  
CONECT   17   16   18   76                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   74                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   72                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   71                                                  
CONECT   27   26   28   52                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   51                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   51                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   42                                                       
CONECT   51   39   29                                                       
CONECT   52   27   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   70                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   69                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   57   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   69                                                  
CONECT   67   66   68                                                       
CONECT   68   67                                                            
CONECT   69   66   56                                                       
CONECT   70   54   71                                                       
CONECT   71   70   26                                                       
CONECT   72   24   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   20   75   76                                             
CONECT   75   74                                                            
CONECT   76   74   17   77   78                                             
CONECT   77   76                                                            
CONECT   78   76   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   16   10   81                                             
CONECT   81   80                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  176    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₉₀N₂O₂₂

Average Mass

1143.3280 Da

Monoisotopic Mass

1142.59852 Da

IUPAC Name

N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(1R,3R,7S,9aS,9bS,11aR)-9b-hydroxy-3-methoxy-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1H,2H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl]acetamide

Traditional Name

N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(1R,3R,7S,9aS,9bS,11aR)-9b-hydroxy-3-methoxy-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1H,2H,3H,4H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl]acetamide

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C[C@@H](OC)C2=C3CCC4C(C)(C)[C@H](CC[C@]4(C)[C@@]3(O)CC[C@]12C)O[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](C)CC(=O)C=C(C)C

InChI Identifier

InChI=1S/C56H90N2O22/c1-24(2)17-28(62)18-25(3)30-19-32(72-10)38-29-11-12-36-53(6,7)37(13-14-55(36,9)56(29,71)16-15-54(30,38)8)79-52-48(44(67)35(23-75-52)78-49-39(57-26(4)60)45(68)42(65)33(20-59)76-49)80-50-40(58-27(5)61)46(69)43(66)34(77-50)22-74-51-47(70)41(64)31(63)21-73-51/h17,25,30-37,39-52,59,63-71H,11-16,18-23H2,1-10H3,(H,57,60)(H,58,61)/t25-,30-,31-,32-,33-,34-,35-,36?,37+,39-,40-,41+,42+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,54-,55+,56-/m1/s1

InChI Key

FPOMBNMOMRROTQ-DDIVYCGTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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

Triterpenoid
Cholestane-skeleton
Steroidal glycoside
23-oxosteroid
Bile acid, alcohol, or derivatives
Oxosteroid
N-acyl-alpha-hexosamine
Oxane
Monosaccharide
Acetamide
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Cyclic alcohol
Acryloyl-group
Secondary alcohol
Ketone
Carboxamide group
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	-1.4	ChemAxon
pKa (Strongest Acidic)	11.62	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	360.64 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	278.26 m³·mol⁻¹	ChemAxon
Polarizability	122.39 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sarasinoside C5 (NP0332190)

MOL for NP0332190 (Sarasinoside C5)

3D MOL for NP0332190 (Sarasinoside C5)

3D SDF for NP0332190 (Sarasinoside C5)

3D-SDF for NP0332190 (Sarasinoside C5)

PDB for NP0332190 (Sarasinoside C5)

3D PDB for NP0332190 (Sarasinoside C5)

SMILES for NP0332190 (Sarasinoside C5)

INCHI for NP0332190 (Sarasinoside C5)

Structure for NP0332190 (Sarasinoside C5)

3D Structure for NP0332190 (Sarasinoside C5)