NP-MRD: Showing NP-Card for Decaisoside A (NP0085472)

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Record Information

Version

2.0

Created at

2022-04-29 05:59:16 UTC

Updated at

2022-04-29 05:59:16 UTC

NP-MRD ID

NP0085472

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Decaisoside A

Description

Decaisoside A is found in Decaisnea fargesii. Based on a literature review very few articles have been published on (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207592D          

 69 76  0  0  1  0            999 V2000
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7766   -5.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -6.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1395   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -2.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -2.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6145   -3.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395   -0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.6796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -2.3941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7170   -4.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3045   -5.4995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4986   -5.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2120   -4.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5420   -4.7850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4495   -5.0045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -5.9664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -5.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -5.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    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
  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  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  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  6  0  0  0
 15 20  1  1  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 13 23  1  6  0  0  0
 24 23  1  6  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 32 31  1  6  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  1  0  0  0
 30 44  1  0  0  0  0
 24 44  1  0  0  0  0
 44 45  1  1  0  0  0
 46 45  1  1  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 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
 54 56  1  0  0  0  0
 46 56  1  0  0  0  0
  8 57  1  1  0  0  0
  4 58  1  6  0  0  0
  2 59  1  0  0  0  0
  2 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
  4 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
  5 65  1  0  0  0  0
 18 65  1  0  0  0  0
 65 66  1  1  0  0  0
 62 67  1  6  0  0  0
 67 68  1  0  0  0  0
 67 69  2  0  0  0  0
M  END

     RDKit          3D

139146  0  0  0  0  0  0  0  0999 V2000
   -4.5786   -5.3796    1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -5.4437    0.1801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1512   -4.3356   -0.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5743   -0.9704   -0.4744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4627   -0.9306   -1.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2676   -0.4390   -1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -1.3032   -1.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3889   -0.8590   -2.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1638   -0.7283   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292207592D          

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> <DATABASE_ID>
NP0085472

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O[C@@H]2[C@@H](O[C@]3([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)CO[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H76O16/c1-22-30(50)32(52)34(54)38(59-22)63-37-36(62-39-35(55)33(53)31(51)26(20-48)60-39)25(49)21-58-40(37)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1

> <INCHI_KEY>
NUAUANNZZLZVPK-IARXZQSRSA-N

> <FORMULA>
C47H76O16

> <MOLECULAR_WEIGHT>
897.109

> <EXACT_MASS>
896.513336367

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
97.1606719665499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.959571405000001

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.90014863581669

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259162248613

> <JCHEM_PKA_STRONGEST_BASIC>
-3.533745949652732

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999995

> <JCHEM_REFRACTIVITY>
223.3582000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.98e-02 g/l

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

> <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      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      10.574 -11.137   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      12.650 -10.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.397 -11.343   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      15.194  -8.470   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      19.044  -4.469   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      19.814  -5.803   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0      18.274  -3.135   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      19.044  -1.802   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.274  -0.468   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      16.734  -0.468   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      20.584  -1.802   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.354  -0.468   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      21.354  -3.135   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      22.894  -3.135   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      20.584  -4.469   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      21.354  -5.803   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.272  -8.932   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      15.502 -10.266   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0      13.997 -10.595   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0      17.196  -8.008   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.964  -9.804   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      17.812  -8.932   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      19.506  -9.342   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      18.274  -8.470   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      18.274 -11.137   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.044  -9.804   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      16.734 -11.137   0.000  0.00  0.00           O+0
HETATM   57  H   UNK     0       8.264  -9.804   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.644  -9.804   0.000  0.00  0.00           H+0
HETATM   59  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   59   60                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   58   62                                             
CONECT    5    4    6   65                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   18   57                                             
CONECT    9    8   10   11   15                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15   21   22                                             
CONECT   15   14    9   16   20                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    8   19   65                                             
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21   14                                                            
CONECT   22   14                                                            
CONECT   23   13   24                                                       
CONECT   24   23   25   26   44                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   44                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   42                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   32   43                                                  
CONECT   43   42                                                            
CONECT   44   30   24   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48   56                                             
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   46                                                       
CONECT   57    8                                                            
CONECT   58    4                                                            
CONECT   59    2                                                            
CONECT   60    2   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61    4   63   67                                             
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64    5   18   66                                             
CONECT   66   65                                                            
CONECT   67   62   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  152    0
END

View in JSmol

Synonyms

Value	Source
(4AS,6as,6BR,8ar,10S,12ar,12BR,14BS)-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₄₇H₇₆O₁₆

Average Mass

897.1090 Da

Monoisotopic Mass

896.51334 Da

IUPAC Name

(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O[C@@H]2[C@@H](O[C@]3([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)CO[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C47H76O16/c1-22-30(50)32(52)34(54)38(59-22)63-37-36(62-39-35(55)33(53)31(51)26(20-48)60-39)25(49)21-58-40(37)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1

InChI Key

NUAUANNZZLZVPK-IARXZQSRSA-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
Decaisnea fargesii	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.89	ALOGPS
logP	2.96	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	223.36 m³·mol⁻¹	ChemAxon
Polarizability	97.16 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

C00055347

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

163183859

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Decaisoside A (NP0085472)

MOL for NP0085472 (Decaisoside A)

3D MOL for NP0085472 (Decaisoside A)

3D SDF for NP0085472 (Decaisoside A)

3D-SDF for NP0085472 (Decaisoside A)

PDB for NP0085472 (Decaisoside A)

3D PDB for NP0085472 (Decaisoside A)

SMILES for NP0085472 (Decaisoside A)

INCHI for NP0085472 (Decaisoside A)

Structure for NP0085472 (Decaisoside A)

3D Structure for NP0085472 (Decaisoside A)