NP-MRD: Showing NP-Card for 3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-3beta,6alpha,16+ (NP0040499)

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Record Information

Version

2.0

Created at

2021-06-20 22:38:46 UTC

Updated at

2021-06-30 00:14:26 UTC

NP-MRD ID

NP0040499

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-3beta,6alpha,16+

Provided By

JEOL Database JEOL Logo

Description

3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-3beta,6alpha,16+ is found in Astragalus aureus. 3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-3beta,6alpha,16+ was first documented in 2011 (Gulcemal, D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100383D          

119126  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212100383D          

119126  0  0  0  0            999 V2000
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    0.6519   -6.0120    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -6.6530    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5508   -3.4417    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -4.9156   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -1.6529    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -2.2934   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -0.0849    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    0.1631    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -1.3150    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794   -0.6219   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776    0.5614   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    1.5012   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    1.4172   -2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417    3.3242   -2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    3.2940   -3.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    3.6224    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    5.2605    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    4.8230   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    5.6136   -2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0040499

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])[C@]([H])(O[H])[C@@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C4(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H66O13/c1-34(2)25(51-33-29(27(47)22(44)17-50-33)52-32-28(48)26(46)21(43)16-49-32)9-11-40-18-39(40)13-12-36(5)31(38(7)10-8-24(45)35(3,4)53-38)20(42)15-37(36,6)23(39)14-19(41)30(34)40/h19-33,41-48H,8-18H2,1-7H3/t19-,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36+,37-,38+,39-,40+/m0/s1

> <INCHI_KEY>
BJFOFRQPZYUTSB-AGIKHTIUSA-N

> <FORMULA>
C40H66O13

> <MOLECULAR_WEIGHT>
754.955

> <EXACT_MASS>
754.450342185

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
81.39043859006028

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S)-2-{[(2S,3R,4S,5R)-2-{[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.3187919116666677

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.794962920741618

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.136842550633359

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8423521182288667

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999998

> <JCHEM_REFRACTIVITY>
188.6176

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S)-2-{[(2S,3R,4S,5R)-2-{[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119126  0  0  0  0  0  0  0  0999 V2000
    1.0098   -6.7330   -3.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -6.6951   -2.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3959   -7.9342   -1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -5.4811   -1.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -4.9194   -0.4785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3756   -5.7270    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -3.4687   -0.1537 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5621   -3.4231    0.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3978   -4.4897   -0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905   -2.1097   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -1.2318   -0.5398 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4382   -0.5883    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628   -0.1326   -1.5732 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2518    0.9840   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    1.9815   -2.1171 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7086    2.7631   -1.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    2.8221   -2.5204 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8947    4.0248   -1.5543 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9392    4.4425   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    5.3100   -2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    3.6511   -0.8175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7993    4.7060    0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    4.3326    1.0676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1026    4.4749    0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    5.8289    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    6.7770    1.4083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4898    7.4655    1.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    6.0092    2.6467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5596    6.9468    3.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608    5.1980    2.3371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3178    4.3998    3.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    4.0844    3.7159 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4736    3.0966    2.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    2.7298    2.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    2.0501    4.2840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2196    0.8690    4.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126    3.0056    5.3994 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6337    2.3326    6.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    3.5582    5.1613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0488    4.6022    6.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861    3.3628   -1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    2.6541   -3.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394    1.8855   -2.8481 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3262    0.7186   -3.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    0.4248   -2.3049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2416   -0.1498   -1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -1.6255   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -2.2988   -1.2135 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.010  -6.733  -3.371  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.067  -6.695  -2.151  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.396  -7.934  -1.304  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.429  -5.481  -1.468  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.450  -4.919  -0.479  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.376  -5.727   0.841  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.080  -3.469  -0.154  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.562  -3.423   0.371  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.398  -4.490  -0.052  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.191  -2.110  -0.123  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.001  -1.232  -0.540  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.438  -0.588   0.767  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.363  -0.133  -1.573  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.252   0.984  -1.013  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.585   1.982  -2.117  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.709   2.763  -1.736  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.343   2.822  -2.520  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.895   4.025  -1.554  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.939   4.442  -0.490  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.687   5.310  -2.407  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.435   3.651  -0.818  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.799   4.706   0.089  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.777   4.333   1.068  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.103   4.475   0.543  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.443   5.829   0.221  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.266   6.777   1.408  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.490   7.465   1.695  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.819   6.009   2.647  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.560   6.947   3.709  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.561   5.198   2.337  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.318   4.400   3.514  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.064   4.084   3.716  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.474   3.097   2.768  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.849   2.730   2.931  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.036   2.050   4.284  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.220   0.869   4.367  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.613   3.006   5.399  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.634   2.333   6.668  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.204   3.558   5.161  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.049   4.602   6.118  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.586   3.363  -1.790  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.147   2.654  -3.060  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.139   1.886  -2.848  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.326   0.719  -3.785  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.118   0.425  -2.305  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.242  -0.150  -1.891  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.303  -1.626  -1.456  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.057  -2.299  -1.214  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.570  -2.817  -2.588  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.906  -4.893  -0.980  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.360  -6.229  -1.553  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.400  -6.673  -2.650  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.834  -7.940  -3.139  0.00  0.00           O+0
HETATM   54  H   UNK     0       2.059  -6.705  -3.053  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.861  -7.628  -3.984  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.860  -5.852  -4.006  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.357  -8.127  -0.539  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.448  -8.839  -1.920  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.356  -7.813  -0.791  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.787  -5.155   1.680  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.652  -6.012   1.087  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.951  -6.653   0.802  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.557  -3.123   0.672  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.551  -3.442   1.467  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.966  -4.916  -0.821  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.802  -1.653   0.665  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.873  -2.293  -0.961  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.236  -0.085   1.324  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.330   0.163   0.578  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.010  -1.315   1.461  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.979  -0.622  -2.341  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.178   0.561  -0.604  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.762   1.501  -0.186  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.929   1.417  -2.993  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.942   3.324  -2.497  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.627   3.294  -3.473  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.193   3.622   0.183  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.571   5.261   0.141  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.856   4.823  -0.951  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.627   5.614  -2.883  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.046   5.182  -3.206  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.348   6.150  -1.790  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.233   2.751  -0.222  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.657   3.276   1.329  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.827   6.160  -0.622  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.481   5.828  -0.130  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.539   7.557   1.154  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.346   7.883   2.568  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.628   5.365   3.015  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.198   6.410   4.444  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.717   5.888   2.204  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.663   4.997   3.599  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.487   3.614   2.822  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.090   2.029   2.128  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.073   1.730   4.428  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.475   0.986   3.744  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.325   3.836   5.475  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.389   1.402   6.478  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.547   2.781   5.350  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.192   4.220   6.986  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.330   2.744  -1.274  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.118   4.283  -2.058  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.967   2.024  -3.423  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.988   3.380  -3.865  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.473   0.463  -4.476  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.298   0.550  -4.237  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.968  -0.030  -2.704  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.635   0.465  -1.074  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.926  -1.688  -0.555  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.866  -2.165  -2.226  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.108  -3.570  -3.002  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.564  -3.267  -2.526  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.617  -2.032  -3.346  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.010  -4.177  -1.795  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.587  -4.572  -0.183  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.446  -6.995  -0.775  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.371  -6.131  -1.968  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.495  -5.953  -3.474  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.341  -8.131  -3.954  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    4   52    1    3                                             
CONECT    3    2   57   58   59                                             
CONECT    4    5    2                                                       
CONECT    5   50    4    7    6                                             
CONECT    6    5   60   61   62                                             
CONECT    7    5    8   48   63                                             
CONECT    8    9   10    7   64                                             
CONECT    9    8   65                                                       
CONECT   10   11    8   66   67                                             
CONECT   11   48   13   10   12                                             
CONECT   12   11   68   69   70                                             
CONECT   13   14   45   11   71                                             
CONECT   14   15   13   72   73                                             
CONECT   15   17   14   16   74                                             
CONECT   16   15   75                                                       
CONECT   17   18   43   15   76                                             
CONECT   18   17   19   20   21                                             
CONECT   19   18   77   78   79                                             
CONECT   20   18   80   81   82                                             
CONECT   21   22   41   18   83                                             
CONECT   22   21   23                                                       
CONECT   23   30   24   22   84                                             
CONECT   24   25   23                                                       
CONECT   25   26   24   85   86                                             
CONECT   26   28   25   27   87                                             
CONECT   27   26   88                                                       
CONECT   28   30   26   29   89                                             
CONECT   29   28   90                                                       
CONECT   30   23   28   31   91                                             
CONECT   31   30   32                                                       
CONECT   32   39   33   31   92                                             
CONECT   33   34   32                                                       
CONECT   34   35   33   93   94                                             
CONECT   35   37   34   36   95                                             
CONECT   36   35   96                                                       
CONECT   37   39   35   38   97                                             
CONECT   38   37   98                                                       
CONECT   39   32   37   40   99                                             
CONECT   40   39  100                                                       
CONECT   41   21   42  101  102                                             
CONECT   42   43   41  103  104                                             
CONECT   43   42   17   45   44                                             
CONECT   44   43   45  105  106                                             
CONECT   45   43   13   46   44                                             
CONECT   46   45   47  107  108                                             
CONECT   47   48   46  109  110                                             
CONECT   48   11   47   49    7                                             
CONECT   49   48  111  112  113                                             
CONECT   50    5   51  114  115                                             
CONECT   51   50   52  116  117                                             
CONECT   52    2   51   53  118                                             
CONECT   53   52  119                                                       
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   12                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   14                                                            
CONECT   74   15                                                            
CONECT   75   16                                                            
CONECT   76   17                                                            
CONECT   77   19                                                            
CONECT   78   19                                                            
CONECT   79   19                                                            
CONECT   80   20                                                            
CONECT   81   20                                                            
CONECT   82   20                                                            
CONECT   83   21                                                            
CONECT   84   23                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   32                                                            
CONECT   93   34                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   36                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   46                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   49                                                            
CONECT  112   49                                                            
CONECT  113   49                                                            
CONECT  114   50                                                            
CONECT  115   50                                                            
CONECT  116   51                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   53                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  252    0
END

RDKit          3D

119126  0  0  0  0  0  0  0  0999 V2000
    1.0098   -6.7330   -3.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -6.6951   -2.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3959   -7.9342   -1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -5.4811   -1.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -4.9194   -0.4785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3756   -5.7270    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -3.4687   -0.1537 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5621   -3.4231    0.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3978   -4.4897   -0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905   -2.1097   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -1.2318   -0.5398 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4382   -0.5883    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628   -0.1326   -1.5732 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2518    0.9840   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    1.9815   -2.1171 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7086    2.7631   -1.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    2.8221   -2.5204 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8947    4.0248   -1.5543 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9392    4.4425   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2196    0.8690    4.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3262    0.7186   -3.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    0.4248   -2.3049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2416   -0.1498   -1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -1.6255   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -2.2988   -1.2135 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5697   -2.8167   -2.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₆O₁₃

Average Mass

754.9550 Da

Monoisotopic Mass

754.45034 Da

IUPAC Name

(2S,3R,4S,5S)-2-{[(2S,3R,4S,5R)-2-{[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])[C@]([H])(O[H])[C@@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C4(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H66O13/c1-34(2)25(51-33-29(27(47)22(44)17-50-33)52-32-28(48)26(46)21(43)16-49-32)9-11-40-18-39(40)13-12-36(5)31(38(7)10-8-24(45)35(3,4)53-38)20(42)15-37(36,6)23(39)14-19(41)30(34)40/h19-33,41-48H,8-18H2,1-7H3/t19-,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36+,37-,38+,39-,40+/m0/s1

InChI Key

BJFOFRQPZYUTSB-AGIKHTIUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Astragalus aureus	JEOL database	Gulcemal, D., et al, Phytochem. 72, 761(2011)

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	1.08	ALOGPS
logP	0.32	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	207.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	188.62 m³·mol⁻¹	ChemAxon
Polarizability	81.39 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	No	ChemAxon

External Links

Not Available

References

General References

Gulcemal, D., et al. (2011). Gulcemal, D., et al, Phytochem. 72, 761(2011). Phytochem..

Showing NP-Card for 3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-3beta,6alpha,16+ (NP0040499)

MOL for NP0040499 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-3beta,6alpha,16+)

3D MOL for NP0040499 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-3beta,6alpha,16+)

3D SDF for NP0040499 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-3beta,6alpha,16+)

3D-SDF for NP0040499 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-3beta,6alpha,16+)

PDB for NP0040499 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-3beta,6alpha,16+)

3D PDB for NP0040499 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-3beta,6alpha,16+)

SMILES for NP0040499 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-3beta,6alpha,16+)

INCHI for NP0040499 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-3beta,6alpha,16+)

Structure for NP0040499 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-3beta,6alpha,16+)

3D Structure for NP0040499 (3-O-[alpha-L-arabinopyranosyl-(1-2)-beta-D-xylopyranosyl]-3beta,6alpha,16+)