NP-MRD: Showing NP-Card for (+)-Yemuoside YM30 (NP0081916)

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Record Information

Version

2.0

Created at

2022-04-29 02:58:58 UTC

Updated at

2022-04-29 02:58:58 UTC

NP-MRD ID

NP0081916

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Yemuoside YM30

Description

(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (+)-Yemuoside YM30 is found in Stauntonia chinensis . Based on a literature review very few articles have been published on (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204582D          

 83 92  0  0  1  0            999 V2000
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

173182  0  0  0  0  0  0  0  0999 V2000
    4.9650   -5.1283   -1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892   -4.1048   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6409   -0.7418   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7388   -0.2692    0.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7596    0.5090   -0.3400 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9302   -0.1921   -0.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292204582D          

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    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1395    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9020    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
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  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  1  0  0  0  0
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  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
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 14 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
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 23 26  1  6  0  0  0
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 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 39 41  1  6  0  0  0
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 37 43  1  6  0  0  0
 36 44  1  6  0  0  0
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 31 55  1  6  0  0  0
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 76 81  1  1  0  0  0
 75 82  1  1  0  0  0
 74 83  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0081916

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(=C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)[C@]3(C)CO)OC[C@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C57H90O26/c1-23-9-14-57(52(73)83-50-44(72)40(68)37(65)30(79-50)21-76-47-42(70)39(67)36(64)29(18-58)78-47)16-15-55(5)25(26(57)17-23)7-8-32-53(3)12-11-33(54(4,22-59)31(53)10-13-56(32,55)6)80-51-46(82-49-43(71)38(66)34(62)24(2)77-49)45(28(61)20-75-51)81-48-41(69)35(63)27(60)19-74-48/h7,24,26-51,58-72H,1,8-22H2,2-6H3/t24-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45-,46+,47+,48-,49-,50-,51-,53-,54-,55+,56+,57-/m0/s1

> <INCHI_KEY>
KBHBZLGXNVNWDM-WYBBAXCNSA-N

> <FORMULA>
C57H90O26

> <MOLECULAR_WEIGHT>
1191.321

> <EXACT_MASS>
1190.572033018

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
124.65462473863226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-2.3774614796666658

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.093461548699297

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.674133720684113

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672686770855928

> <JCHEM_POLAR_SURFACE_AREA>
412.8200000000001

> <JCHEM_REFRACTIVITY>
279.31730000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.114  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.850   4.366   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.136  -0.564   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.676  -0.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.446   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.676   2.104   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.136   2.104   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.446   3.437   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.986   0.770   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.297  -2.095   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.676  -3.231   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.446  -4.565   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.676  -5.898   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.136  -5.898   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.366  -4.565   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.446  -7.232   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -10.986  -4.565   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.083  -2.605   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      12.884   4.771   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.424   7.438   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      15.194   6.105   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      15.194   3.437   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      15.194   8.772   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      12.114   8.772   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      12.884  10.106   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      12.114  11.439   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      10.574  11.439   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       9.804  12.773   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      10.574  14.107   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      12.114  14.107   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      12.884  12.773   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      12.884  15.440   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      12.114  16.774   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       9.804  15.440   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       8.264  12.773   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       9.804  10.106   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8   59                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15   58                                             
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   10   16   57                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   14   20   56                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   18   24   26                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   55                                                  
CONECT   32   31   33   45                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   44                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39                                                            
CONECT   42   38                                                            
CONECT   43   37                                                            
CONECT   44   36                                                            
CONECT   45   32   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   49                                                            
CONECT   53   48                                                            
CONECT   54   47                                                            
CONECT   55   31                                                            
CONECT   56   19                                                            
CONECT   57   15                                                            
CONECT   58   10                                                            
CONECT   59    3   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   71                                                  
CONECT   65   64   66   70                                                  
CONECT   66   65   67   69                                                  
CONECT   67   66   62   68                                                  
CONECT   68   67                                                            
CONECT   69   66                                                            
CONECT   70   65                                                            
CONECT   71   64   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74   78                                                  
CONECT   74   73   75   83                                                  
CONECT   75   74   76   82                                                  
CONECT   76   75   77   81                                                  
CONECT   77   76   78   79                                                  
CONECT   78   77   73                                                       
CONECT   79   77   80                                                       
CONECT   80   79                                                            
CONECT   81   76                                                            
CONECT   82   75                                                            
CONECT   83   74                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  184    0
END

View in JSmol

Synonyms

Value

Source

(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4as,6as,6BR,8ar,9R,10S,12ar,12BR,14BS)-10-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Generator

Chemical Formula

C₅₇H₉₀O₂₆

Average Mass

1191.3210 Da

Monoisotopic Mass

1190.57203 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(=C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)[C@]3(C)CO)OC[C@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C57H90O26/c1-23-9-14-57(52(73)83-50-44(72)40(68)37(65)30(79-50)21-76-47-42(70)39(67)36(64)29(18-58)78-47)16-15-55(5)25(26(57)17-23)7-8-32-53(3)12-11-33(54(4,22-59)31(53)10-13-56(32,55)6)80-51-46(82-49-43(71)38(66)34(62)24(2)77-49)45(28(61)20-75-51)81-48-41(69)35(63)27(60)19-74-48/h7,24,26-51,58-72H,1,8-22H2,2-6H3/t24-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45-,46+,47+,48-,49-,50-,51-,53-,54-,55+,56+,57-/m0/s1

InChI Key

KBHBZLGXNVNWDM-WYBBAXCNSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Stauntonia chinensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Steroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	-0.29	ALOGPS
logP	-2.4	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	412.82 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	279.32 m³·mol⁻¹	ChemAxon
Polarizability	124.65 Å³	ChemAxon
Number of Rings	10	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

162913985

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Yemuoside YM30 (NP0081916)

MOL for NP0081916 ((+)-Yemuoside YM30)

3D MOL for NP0081916 ((+)-Yemuoside YM30)

3D SDF for NP0081916 ((+)-Yemuoside YM30)

3D-SDF for NP0081916 ((+)-Yemuoside YM30)

PDB for NP0081916 ((+)-Yemuoside YM30)

3D PDB for NP0081916 ((+)-Yemuoside YM30)

SMILES for NP0081916 ((+)-Yemuoside YM30)

INCHI for NP0081916 ((+)-Yemuoside YM30)

Structure for NP0081916 ((+)-Yemuoside YM30)

3D Structure for NP0081916 ((+)-Yemuoside YM30)