NP-MRD: Showing NP-Card for Asprelloside G (NP0083886)

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Record Information

Version

2.0

Created at

2022-04-29 04:47:24 UTC

Updated at

2022-04-29 04:47:24 UTC

NP-MRD ID

NP0083886

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asprelloside G

Description

Asprelloside G is found in Ilex asprella. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206472D          

 67 74  0  0  1  0            999 V2000
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6882   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1395   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   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
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 10 20  1  0  0  0  0
  8 21  2  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
  3 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  1  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  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
 43 50  1  0  0  0  0
 50 51  1  1  0  0  0
 52 51  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 59 60  1  6  0  0  0
 60 61  1  0  0  0  0
 59 62  1  0  0  0  0
 52 62  1  0  0  0  0
 41 63  1  0  0  0  0
 63 64  1  0  0  0  0
 35 64  1  0  0  0  0
 37 65  1  6  0  0  0
 37 66  1  0  0  0  0
 66 67  1  0  0  0  0
  2 67  1  0  0  0  0
M  END

     RDKit          3D

138145  0  0  0  0  0  0  0  0999 V2000
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   -6.1708   -1.3556   -3.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292206472D          

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M  END
> <DATABASE_ID>
NP0083886

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])C(C)=C(C)CC[C@@]5(CC[C@@]34C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O17/c1-21-10-15-47(42(58)64-40-37(57)35(55)33(53)26(19-49)61-40)17-16-45(6)23(30(47)22(21)2)8-9-28-44(5)13-12-29(43(3,4)27(44)11-14-46(28,45)7)62-41-38(31(51)24(50)20-59-41)63-39-36(56)34(54)32(52)25(18-48)60-39/h8,24-41,48-57H,9-20H2,1-7H3/t24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,44-,45+,46+,47-/m0/s1

> <INCHI_KEY>
IERHNYIXLKKKFX-XOBYPSFYSA-N

> <FORMULA>
C47H74O17

> <MOLECULAR_WEIGHT>
911.092

> <EXACT_MASS>
910.492600923

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
97.39951147942475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
0.9531636610000013

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.330609807649417

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.854779687400333

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268774588363927

> <JCHEM_POLAR_SURFACE_AREA>
274.75

> <JCHEM_REFRACTIVITY>
225.57670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3H-picene-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       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.885  -2.095   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.574  -1.897   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.884  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.574  -4.565   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.884  -5.898   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.114  -7.232   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.424  -5.898   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.194  -7.232   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.194  -4.565   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.734  -4.565   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.504  -5.898   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      14.424  -3.231   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.804  -3.231   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.114   3.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       8.264   2.104   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       3.644  -0.564   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.056   2.104   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.056   4.771   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.746   6.105   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.564   4.771   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.104   4.771   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.414   6.105   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.104   7.438   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.874   8.772   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       0.564   7.438   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.206   8.772   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.746   8.772   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.206   6.105   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   65  H   UNK     0       1.334  -1.897   0.000  0.00  0.00           H+0
HETATM   66  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33   67                                             
CONECT    3    2    4    5   30                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   22   28                                             
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   10                                                       
CONECT   21    8                                                            
CONECT   22    7   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    7   29   30                                             
CONECT   29   28                                                            
CONECT   30   28    3   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    2   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36   37   64                                             
CONECT   36   35                                                            
CONECT   37   35   38   65   66                                             
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42   63                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   43   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   62                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   59   52                                                       
CONECT   63   41   64                                                       
CONECT   64   63   35                                                       
CONECT   65   37                                                            
CONECT   66   37   67                                                       
CONECT   67   66    2                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (4as,6as,6BR,8ar,10S,12ar,12BR,14BS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₄₇H₇₄O₁₇

Average Mass

911.0920 Da

Monoisotopic Mass

910.49260 Da

IUPAC Name

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

Traditional Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3H-picene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])C(C)=C(C)CC[C@@]5(CC[C@@]34C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C

InChI Identifier

InChI=1S/C47H74O17/c1-21-10-15-47(42(58)64-40-37(57)35(55)33(53)26(19-49)61-40)17-16-45(6)23(30(47)22(21)2)8-9-28-44(5)13-12-29(43(3,4)27(44)11-14-46(28,45)7)62-41-38(31(51)24(50)20-59-41)63-39-36(56)34(54)32(52)25(18-48)60-39/h8,24-41,48-57H,9-20H2,1-7H3/t24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,44-,45+,46+,47-/m0/s1

InChI Key

IERHNYIXLKKKFX-XOBYPSFYSA-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
Ilex asprella	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	1.71	ALOGPS
logP	0.95	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	225.58 m³·mol⁻¹	ChemAxon
Polarizability	97.4 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

C00052843

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

163183874

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Asprelloside G (NP0083886)

MOL for NP0083886 (Asprelloside G)

3D MOL for NP0083886 (Asprelloside G)

3D SDF for NP0083886 (Asprelloside G)

3D-SDF for NP0083886 (Asprelloside G)

PDB for NP0083886 (Asprelloside G)

3D PDB for NP0083886 (Asprelloside G)

SMILES for NP0083886 (Asprelloside G)

INCHI for NP0083886 (Asprelloside G)

Structure for NP0083886 (Asprelloside G)

3D Structure for NP0083886 (Asprelloside G)