Np mrd loader

Showing NP-Card for 3-O-beta-D-xylopyranosyl-16-O-beta-D-glucopyranosyl-3beta,6alpha,16beta,2+ (NP0038209)

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Record Information
Version2.0
Created at2021-06-20 20:57:28 UTC
Updated at2021-06-30 00:10:52 UTC
NP-MRD IDNP0038209
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-O-beta-D-xylopyranosyl-16-O-beta-D-glucopyranosyl-3beta,6alpha,16beta,2+
Provided ByJEOL DatabaseJEOL Logo
Description 3-O-beta-D-xylopyranosyl-16-O-beta-D-glucopyranosyl-3beta,6alpha,16beta,2+ is found in Astragalus amblolepis and Astragalus cephalotes var.brevicalyx. 3-O-beta-D-xylopyranosyl-16-O-beta-D-glucopyranosyl-3beta,6alpha,16beta,2+ was first documented in 2009 (Polat, E., et al.).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0038209 (3-O-beta-D-xylopyranosyl-16-O-beta-D-glucopyranosyl-3beta,6alpha,16beta,2+)


  Mrv1652306202122573D          

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M  END
Download

3D MOL for NP0038209 (3-O-beta-D-xylopyranosyl-16-O-beta-D-glucopyranosyl-3beta,6alpha,16beta,2+)

     RDKit          3D

125131  0  0  0  0  0  0  0  0999 V2000
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   -3.4870   -3.9220   -2.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -2.9695   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442   -3.5407   -5.1942 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0038209 (3-O-beta-D-xylopyranosyl-16-O-beta-D-glucopyranosyl-3beta,6alpha,16beta,2+)


  Mrv1652306202122573D          

125131  0  0  0  0            999 V2000
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    8.0611    1.7765   -2.8762 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4487    2.3835   -2.6245 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8732    3.1588   -3.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4489    3.2826   -1.3838 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7826    3.3659   -0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4971    2.7125   -0.3421 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5887    3.4831    0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    0.5430   -1.5649 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1739    0.4150   -1.8730 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3793    0.1981   -0.5955 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2661   -1.2252   -0.1132 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0123   -0.5445   -0.6388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5039   -1.0059   -2.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8237   -1.7834   -2.0804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5762   -1.8920   -0.7500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9253   -3.0404    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541   -4.4365    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225   -5.4139   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927   -5.2164   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8616   -3.3070   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116   -4.0717   -2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516   -4.9046   -2.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -2.0125   -3.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0961   -2.7847   -3.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3019   -4.5381   -5.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -2.9015   -5.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943   -0.7024   -5.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -0.7111   -7.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -1.2952   -6.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -3.5079   -7.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407   -4.3893   -7.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9052   -2.8415   -8.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3309   -2.0892   -6.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   -1.4433   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4590   -1.0025    2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732    0.2305    3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8748    0.6691    2.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8450   -0.6113    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0947    0.5385    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2043   -2.3276    3.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4209   -1.6921    5.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7808   -1.6590    5.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260   -3.9249    5.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9635   -3.6949    2.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077   -3.7271    3.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    0.2818    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -1.2448    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    0.9904   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1344   -0.9241    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8313    0.5455    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219    2.5060    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.2756   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0557    0.1811    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0038209

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])[C@]([H])(O[H])[C@]5([H])[C@]6(C([H])([H])[C@@]46C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C5(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O14/c1-19(8-9-25(45)37(4,5)51)27-22(53-35-32(50)30(48)29(47)23(16-42)54-35)15-39(7)24-14-20(43)33-36(2,3)26(55-34-31(49)28(46)21(44)17-52-34)10-11-41(33)18-40(24,41)13-12-38(27,39)6/h19-35,42-51H,8-18H2,1-7H3/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32+,33+,34+,35+,38-,39+,40+,41-/m1/s1

> <INCHI_KEY>
PFJSVPFXGSIFAR-CNDSNAFNSA-N

> <FORMULA>
C41H70O14

> <MOLECULAR_WEIGHT>
786.997

> <EXACT_MASS>
786.476556934

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
87.52503146615985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-0.12164237466666636

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.449619795144194

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.922805428638105

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0890278757118113

> <JCHEM_POLAR_SURFACE_AREA>
239.21999999999994

> <JCHEM_REFRACTIVITY>
196.4299

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0038209 (3-O-beta-D-xylopyranosyl-16-O-beta-D-glucopyranosyl-3beta,6alpha,16beta,2+)

     RDKit          3D

125131  0  0  0  0  0  0  0  0999 V2000
   -3.5092   -4.6862   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762   -3.4794   -1.2436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4870   -3.9220   -2.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -2.9695   -3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442   -3.5407   -5.1942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4481   -3.7208   -5.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136   -2.6868   -6.3124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9225   -1.2763   -6.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795   -3.3957   -7.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9106   -2.5561   -6.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275   -2.1131   -0.8537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6982   -1.4319    0.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2657   -2.3611    1.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611   -1.7578    2.3791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2328   -1.1636    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0611   -0.5533    2.8347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2357    0.1216    2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0038209 (3-O-beta-D-xylopyranosyl-16-O-beta-D-glucopyranosyl-3beta,6alpha,16beta,2+)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.509  -4.686  -0.331  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.776  -3.479  -1.244  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.487  -3.922  -2.700  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.033  -2.970  -3.775  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.844  -3.541  -5.194  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.448  -3.721  -5.455  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.514  -2.687  -6.312  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.922  -1.276  -6.418  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.380  -3.396  -7.667  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.911  -2.556  -6.020  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.127  -2.113  -0.854  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.698  -1.432   0.442  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.266  -2.361   1.353  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.061  -1.758   2.379  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.233  -1.164   1.824  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.061  -0.553   2.835  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.236   0.122   2.120  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.733   1.048   1.152  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.547  -1.599   3.846  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.299  -0.989   4.897  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.346  -2.331   4.450  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.819  -3.391   5.295  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.446  -2.887   3.351  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.284  -3.478   3.955  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.519  -0.672   1.087  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.494  -0.488  -0.046  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.985   0.708  -0.923  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.044  -0.228   0.444  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.164   1.163   1.048  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.590   1.337   1.574  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.616   2.583   2.271  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.592   1.361   0.398  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.121   1.508   0.771  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.643   0.318   1.606  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.381   2.781   1.615  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.936   1.665  -0.560  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.342   1.663  -0.269  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.061   2.716  -0.919  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.022   2.601  -2.342  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.061   1.777  -2.876  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.449   2.384  -2.624  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.873   3.159  -3.753  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.449   3.283  -1.384  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.783   3.366  -0.860  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.497   2.712  -0.342  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.589   3.483   0.868  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.659   0.543  -1.565  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.174   0.415  -1.873  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.379   0.198  -0.596  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.266  -1.225  -0.113  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.012  -0.545  -0.639  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.504  -1.006  -2.012  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.824  -1.783  -2.080  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.576  -1.892  -0.750  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.925  -3.040   0.065  0.00  0.00           C+0
HETATM   56  H   UNK     0      -3.454  -4.436   0.729  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.322  -5.414  -0.442  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.593  -5.216  -0.604  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.862  -3.307  -1.186  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.412  -4.072  -2.837  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.952  -4.905  -2.860  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.510  -2.013  -3.705  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.096  -2.785  -3.584  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.302  -4.538  -5.213  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.988  -2.902  -5.207  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.094  -0.702  -5.502  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.413  -0.711  -7.220  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.848  -1.295  -6.626  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.333  -3.508  -7.969  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.841  -4.389  -7.632  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.905  -2.841  -8.453  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.331  -2.089  -6.763  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.458  -1.443  -1.656  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.472  -0.722   0.123  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.459  -1.002   2.900  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.473   0.231   3.331  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.875   0.669   2.818  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.845  -0.611   1.580  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.095   0.539   0.617  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.204  -2.328   3.356  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.421  -1.692   5.568  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.781  -1.659   5.109  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.026  -3.925   5.505  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.963  -3.695   2.818  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.708  -3.727   3.204  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.856   0.282   1.510  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.101  -1.245   1.923  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.261   0.990  -1.691  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.932   0.518  -1.434  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.157   1.598  -0.307  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.134  -0.924   1.276  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.552   1.327   1.863  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.030   1.955   0.314  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.831   0.546   2.290  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.022   2.506   3.037  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.346   2.276  -0.165  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.681   0.479   1.920  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.624  -0.623   1.052  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.056   0.181   2.519  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.985   2.685   2.631  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.453   2.978   1.728  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.933   3.664   1.148  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.646   2.619  -1.023  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.581   3.666  -0.655  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.875   1.661  -3.949  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.984   0.785  -2.415  0.00  0.00           H+0
HETATM  107  H   UNK     0      10.181   1.573  -2.533  0.00  0.00           H+0
HETATM  108  H   UNK     0      10.722   3.565  -3.491  0.00  0.00           H+0
HETATM  109  H   UNK     0       9.166   4.311  -1.640  0.00  0.00           H+0
HETATM  110  H   UNK     0      10.676   3.749   0.036  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.810   1.696  -0.069  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.939   3.092   1.484  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.055  -0.408  -1.188  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.203   0.731  -2.497  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.049  -0.408  -2.583  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.812   1.321  -2.374  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.346  -1.434   0.949  0.00  0.00           H+0
HETATM  118  H   UNK     0       2.717  -2.015  -0.707  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.260  -1.635  -2.499  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.417  -0.118  -2.651  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.452  -1.297  -2.836  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.622  -2.780  -2.490  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.438  -3.226   1.013  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.125  -2.865   0.301  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.923  -3.969  -0.511  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2   11    1    3   59                                             
CONECT    3    2    4   60   61                                             
CONECT    4    3    5   62   63                                             
CONECT    5    4    7    6   64                                             
CONECT    6    5   65                                                       
CONECT    7    5    8    9   10                                             
CONECT    8    7   66   67   68                                             
CONECT    9    7   69   70   71                                             
CONECT   10    7   72                                                       
CONECT   11   12   54    2   73                                             
CONECT   12   25   11   13   74                                             
CONECT   13   14   12                                                       
CONECT   14   13   23   15   75                                             
CONECT   15   16   14                                                       
CONECT   16   19   15   17   76                                             
CONECT   17   18   16   77   78                                             
CONECT   18   17   79                                                       
CONECT   19   21   16   20   80                                             
CONECT   20   19   81                                                       
CONECT   21   23   19   22   82                                             
CONECT   22   21   83                                                       
CONECT   23   24   14   21   84                                             
CONECT   24   23   85                                                       
CONECT   25   26   12   86   87                                             
CONECT   26   28   54   25   27                                             
CONECT   27   26   88   89   90                                             
CONECT   28   29   51   26   91                                             
CONECT   29   30   28   92   93                                             
CONECT   30   32   29   31   94                                             
CONECT   31   30   95                                                       
CONECT   32   30   33   49   96                                             
CONECT   33   36   32   34   35                                             
CONECT   34   33   97   98   99                                             
CONECT   35   33  100  101  102                                             
CONECT   36   33   37   47  103                                             
CONECT   37   36   38                                                       
CONECT   38   45   39   37  104                                             
CONECT   39   40   38                                                       
CONECT   40   41   39  105  106                                             
CONECT   41   43   40   42  107                                             
CONECT   42   41  108                                                       
CONECT   43   45   41   44  109                                             
CONECT   44   43  110                                                       
CONECT   45   38   43   46  111                                             
CONECT   46   45  112                                                       
CONECT   47   36   48  113  114                                             
CONECT   48   49   47  115  116                                             
CONECT   49   51   48   32   50                                             
CONECT   50   49   51  117  118                                             
CONECT   51   49   28   52   50                                             
CONECT   52   51   53  119  120                                             
CONECT   53   54   52  121  122                                             
CONECT   54   53   26   11   55                                             
CONECT   55   54  123  124  125                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70    9                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   14                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   17                                                            
CONECT   79   18                                                            
CONECT   80   19                                                            
CONECT   81   20                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   27                                                            
CONECT   89   27                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   35                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   38                                                            
CONECT  105   40                                                            
CONECT  106   40                                                            
CONECT  107   41                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   48                                                            
CONECT  116   48                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
CONECT  119   52                                                            
CONECT  120   52                                                            
CONECT  121   53                                                            
CONECT  122   53                                                            
CONECT  123   55                                                            
CONECT  124   55                                                            
CONECT  125   55                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  262    0
END
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3D PDB for NP0038209 (3-O-beta-D-xylopyranosyl-16-O-beta-D-glucopyranosyl-3beta,6alpha,16beta,2+)

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SMILES for NP0038209 (3-O-beta-D-xylopyranosyl-16-O-beta-D-glucopyranosyl-3beta,6alpha,16beta,2+)
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])[C@]([H])(O[H])[C@]5([H])[C@]6(C([H])([H])[C@@]46C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C5(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
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INCHI for NP0038209 (3-O-beta-D-xylopyranosyl-16-O-beta-D-glucopyranosyl-3beta,6alpha,16beta,2+)
InChI=1S/C41H70O14/c1-19(8-9-25(45)37(4,5)51)27-22(53-35-32(50)30(48)29(47)23(16-42)54-35)15-39(7)24-14-20(43)33-36(2,3)26(55-34-31(49)28(46)21(44)17-52-34)10-11-41(33)18-40(24,41)13-12-38(27,39)6/h19-35,42-51H,8-18H2,1-7H3/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32+,33+,34+,35+,38-,39+,40+,41-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC41H70O14
Average Mass786.9970 Da
Monoisotopic Mass786.47656 Da
IUPAC Name(2S,3S,4R,5R,6S)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name(2S,3S,4R,5R,6S)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])[C@]([H])(O[H])[C@]5([H])[C@]6(C([H])([H])[C@@]46C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C5(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
InChI Identifier
InChI=1S/C41H70O14/c1-19(8-9-25(45)37(4,5)51)27-22(53-35-32(50)30(48)29(47)23(16-42)54-35)15-39(7)24-14-20(43)33-36(2,3)26(55-34-31(49)28(46)21(44)17-52-34)10-11-41(33)18-40(24,41)13-12-38(27,39)6/h19-35,42-51H,8-18H2,1-7H3/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32+,33+,34+,35+,38-,39+,40+,41-/m1/s1
InChI KeyPFJSVPFXGSIFAR-CNDSNAFNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Astragalus amblolepisJEOL database
    • Polat, E., et al, Phytochemistry 70, 628 (2009)
Astragalus cephalotes var.brevicalyxPlant
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.51ALOGPS
logP-0.12ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area239.22 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity196.43 m³·mol⁻¹ChemAxon
Polarizability87.53 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Polat, E., et al. (2009). Polat, E., et al, Phytochemistry 70, 628 (2009). Phytochem..