NP-MRD: Showing NP-Card for glansrin A (NP0030775)

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Record Information

Version

2.0

Created at

2021-06-19 22:02:44 UTC

Updated at

2021-06-29 23:58:57 UTC

NP-MRD ID

NP0030775

Secondary Accession Numbers

None

Natural Product Identification

Common Name

glansrin A

Provided By

JEOL Database JEOL Logo

Description

glansrin A is found in Juglans regia L. glansrin A was first documented in 2003 (Fukuda, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100023D          

111119  0  0  0  0            999 V2000
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    1.5775    0.7751   -4.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479    1.3555   -3.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4798    3.1822   -0.9941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9403    3.6796   -0.6489 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

111119  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202100023D          

111119  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0030775

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(OC2=C(O[H])C([H])=C3C(=C2O[H])C2=C(C([H])=C(O[H])C(O[H])=C2O[H])C(=O)OC([H])([H])[C@]2([H])O[C@]([H])(OC(=O)C4=C([H])C(O[H])=C(O[H])C(O[H])=C4[H])[C@@]4([H])OC(=O)C5=C(C(O[H])=C(O[H])C(O[H])=C5[H])C5=C(C([H])=C(O[H])C(O[H])=C5O[H])C(=O)O[C@@]4([H])[C@]2([H])OC3=O)C(O[H])=C(O[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H32O31/c49-15-1-9(2-16(50)27(15)56)43(68)79-48-41-40(77-46(71)11-4-18(52)29(58)33(62)24(11)25-12(47(72)78-41)5-19(53)30(59)34(25)63)39-22(74-48)8-73-44(69)10-3-17(51)28(57)32(61)23(10)26-13(45(70)76-39)6-21(55)38(35(26)64)75-37-14(42(66)67)7-20(54)31(60)36(37)65/h1-7,22,39-41,48-65H,8H2,(H,66,67)/t22-,39+,40-,41-,48+/m0/s1

> <INCHI_KEY>
YISJQYWHGNZORC-IYPPZODASA-N

> <FORMULA>
C48H32O31

> <MOLECULAR_WEIGHT>
1104.753

> <EXACT_MASS>
1104.09275425

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
98.42359195245524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-2-{[(1R,2S,19S,20R,22S)-7,8,9,12,13,14,28,29,30,33,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11(16),12,14,26(31),27,29,32,34,36-dodecaen-34-yl]oxy}benzoic acid

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.0891787399999995

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
5.774495213664759

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4389046010044315

> <JCHEM_PKA_STRONGEST_BASIC>
-6.09328291246833

> <JCHEM_POLAR_SURFACE_AREA>
531.1700000000001

> <JCHEM_REFRACTIVITY>
250.36210000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-2-{[(1R,2S,19S,20R,22S)-7,8,9,12,13,14,28,29,30,33,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11(16),12,14,26(31),27,29,32,34,36-dodecaen-34-yl]oxy}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111119  0  0  0  0  0  0  0  0999 V2000
    2.6346    1.1374   -5.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    0.7751   -4.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479    1.3555   -3.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    2.4742   -3.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    3.2834   -2.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    3.1822   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403    3.6796   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    3.4081    0.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    3.0519    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923    3.2117    0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    2.3011    2.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    3.0066    3.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701    2.3117    4.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    2.9283    5.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    0.9412    4.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    0.2498    5.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123    0.2455    3.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137   -1.1086    3.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072    0.9060    2.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.1554    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -0.3365    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -1.0528   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146   -1.2288   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478   -1.9139   -2.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160   -0.6794   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0583   -0.7141   -0.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4317   -0.3226   -2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0132    0.8481   -2.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0926    1.8241   -2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507    2.2056   -2.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663    2.2670   -1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4527    1.1271   -4.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3421    0.2601   -4.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7812    0.5375   -5.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7871   -0.8796   -4.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6651   -1.7149   -4.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3352   -1.1719   -2.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7874   -2.3280   -2.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727   -0.0346    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3631    0.5146    1.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379    0.0347    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849   -0.3107    1.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    0.9457   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    1.7907   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    1.1073   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618    0.8187    0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701   -0.1317   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475   -0.9328   -1.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009   -0.0591    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049   -1.2276    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336   -1.3129    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9323   -2.4147    1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5799   -0.2489    1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7871   -0.3041    2.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8024    0.9002    2.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    1.8931    2.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380    1.0539    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060    2.3486    1.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    3.2530    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    4.4914    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853    4.8281    2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    6.0063    2.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    3.9631    3.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    4.3103    4.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486    2.7620    2.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    2.0314    4.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683    2.8665   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4801    2.2432   -1.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    3.1169   -1.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125    1.9827   -2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -0.4258   -5.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -0.8088   -4.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -1.9679   -4.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -2.3706   -4.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -2.7304   -6.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -3.8631   -6.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -2.3488   -6.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433   -3.1402   -7.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -1.2002   -6.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    3.1111   -3.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    3.8964   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    4.7607   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677    3.2028   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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  O   UNK     0       2.635   1.137  -5.165  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.577   0.775  -4.677  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.948   1.355  -3.634  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.624   2.474  -3.040  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.622   3.283  -2.414  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.480   3.182  -0.994  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.940   3.680  -0.649  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.226   3.408   0.730  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.505   3.052   0.997  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.492   3.212   0.301  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.471   2.301   2.266  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.150   3.007   3.440  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.070   2.312   4.638  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.762   2.928   5.818  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.300   0.941   4.665  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.218   0.250   5.846  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.612   0.246   3.498  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.814  -1.109   3.581  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.707   0.906   2.266  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.035   0.155   1.037  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.050  -0.337   0.157  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.379  -1.053  -1.005  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.715  -1.229  -1.344  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.048  -1.914  -2.476  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.716  -0.679  -0.540  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.058  -0.714  -0.857  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.432  -0.323  -2.128  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.013   0.848  -2.789  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.093   1.824  -2.188  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.051   2.206  -2.685  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.566   2.267  -1.011  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.453   1.127  -4.093  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.342   0.260  -4.712  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.781   0.538  -5.974  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.787  -0.880  -4.057  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.665  -1.715  -4.693  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.335  -1.172  -2.776  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.787  -2.328  -2.191  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.373  -0.035   0.659  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.363   0.515   1.439  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.638   0.035   0.356  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.085  -0.311   1.268  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.368   0.946  -0.613  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.787   1.791  -0.390  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.021   1.107  -0.999  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.962   0.819   0.066  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.870  -0.132  -0.240  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.748  -0.933  -1.157  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.101  -0.059   0.603  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.905  -1.228   0.490  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.134  -1.313   1.121  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.932  -2.415   1.028  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.580  -0.249   1.874  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.787  -0.304   2.517  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.802   0.900   2.002  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.303   1.893   2.817  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.538   1.054   1.380  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.806   2.349   1.591  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.451   3.253   0.550  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.822   4.491   0.816  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.485   4.828   2.112  0.00  0.00           C+0
HETATM   62  O   UNK     0       2.848   6.006   2.360  0.00  0.00           O+0
HETATM   63  C   UNK     0       3.782   3.963   3.146  0.00  0.00           C+0
HETATM   64  O   UNK     0       3.429   4.310   4.423  0.00  0.00           O+0
HETATM   65  C   UNK     0       4.449   2.762   2.898  0.00  0.00           C+0
HETATM   66  O   UNK     0       4.746   2.031   4.026  0.00  0.00           O+0
HETATM   67  C   UNK     0       4.568   2.866  -0.879  0.00  0.00           C+0
HETATM   68  O   UNK     0       5.480   2.243  -1.385  0.00  0.00           O+0
HETATM   69  O   UNK     0       3.354   3.117  -1.440  0.00  0.00           O+0
HETATM   70  C   UNK     0       2.712   1.983  -2.070  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.827  -0.426  -5.132  0.00  0.00           C+0
HETATM   72  C   UNK     0      -0.395  -0.809  -4.550  0.00  0.00           C+0
HETATM   73  C   UNK     0      -1.020  -1.968  -4.989  0.00  0.00           C+0
HETATM   74  O   UNK     0      -2.194  -2.371  -4.414  0.00  0.00           O+0
HETATM   75  C   UNK     0      -0.459  -2.730  -6.006  0.00  0.00           C+0
HETATM   76  O   UNK     0      -1.108  -3.863  -6.415  0.00  0.00           O+0
HETATM   77  C   UNK     0       0.741  -2.349  -6.593  0.00  0.00           C+0
HETATM   78  O   UNK     0       1.243  -3.140  -7.587  0.00  0.00           O+0
HETATM   79  C   UNK     0       1.395  -1.200  -6.161  0.00  0.00           C+0
HETATM   80  H   UNK     0       2.064   3.111  -3.816  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.183   3.896  -0.551  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.006   4.761  -0.817  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.668   3.203  -1.318  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.964   4.075   3.394  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.609   3.874   5.645  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.986   0.931   6.510  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.681  -1.323   4.526  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.589  -1.435  -1.645  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.262  -1.991  -3.059  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.829   2.810  -0.621  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.112   2.018  -4.616  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.385  -0.200  -6.196  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.819  -2.437  -4.048  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.261  -2.440  -1.375  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.163   0.566   0.883  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.919   1.924   0.693  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.698   0.161  -1.454  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.557  -2.062  -0.117  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.506  -3.057   0.432  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.150  -1.183   2.278  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.223   1.611   3.017  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.564   5.173   0.008  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.753   6.037   3.334  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.723   3.546   4.964  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.658   1.700   3.896  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.463   1.393  -2.609  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.858  -0.215  -3.768  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.444  -3.167  -4.935  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.540  -4.224  -7.128  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.077  -2.748  -7.904  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.340  -0.897  -6.604  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   71    1                                                  
CONECT    3    4    2                                                       
CONECT    4   70    5    3   80                                             
CONECT    5    6    4                                                       
CONECT    6   44    5    7   81                                             
CONECT    7    6    8   82   83                                             
CONECT    8    9    7                                                       
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11   19   12    9                                                  
CONECT   12   11   13   84                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13   85                                                       
CONECT   15   13   17   16                                                  
CONECT   16   15   86                                                       
CONECT   17   15   19   18                                                  
CONECT   18   17   87                                                       
CONECT   19   20   11   17                                                  
CONECT   20   19   21   39                                                  
CONECT   21   41   22   20                                                  
CONECT   22   23   21   88                                                  
CONECT   23   24   25   22                                                  
CONECT   24   23   89                                                       
CONECT   25   39   26   23                                                  
CONECT   26   25   27                                                       
CONECT   27   37   28   26                                                  
CONECT   28   27   32   29                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29                                                            
CONECT   31   29   90                                                       
CONECT   32   28   33   91                                                  
CONECT   33   35   34   32                                                  
CONECT   34   33   92                                                       
CONECT   35   33   36   37                                                  
CONECT   36   35   93                                                       
CONECT   37   27   38   35                                                  
CONECT   38   37   94                                                       
CONECT   39   25   40   20                                                  
CONECT   40   39   95                                                       
CONECT   41   21   43   42                                                  
CONECT   42   41                                                            
CONECT   43   44   41                                                       
CONECT   44   45    6   43   96                                             
CONECT   45   70   44   46   97                                             
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   57   50   47                                                  
CONECT   50   49   51   98                                                  
CONECT   51   50   53   52                                                  
CONECT   52   51   99                                                       
CONECT   53   51   55   54                                                  
CONECT   54   53  100                                                       
CONECT   55   53   57   56                                                  
CONECT   56   55  101                                                       
CONECT   57   58   49   55                                                  
CONECT   58   59   57   65                                                  
CONECT   59   60   58   67                                                  
CONECT   60   61   59  102                                                  
CONECT   61   63   60   62                                                  
CONECT   62   61  103                                                       
CONECT   63   61   64   65                                                  
CONECT   64   63  104                                                       
CONECT   65   66   58   63                                                  
CONECT   66   65  105                                                       
CONECT   67   59   69   68                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70    4   45   69  106                                             
CONECT   71    2   79   72                                                  
CONECT   72   73   71  107                                                  
CONECT   73   75   72   74                                                  
CONECT   74   73  108                                                       
CONECT   75   77   73   76                                                  
CONECT   76   75  109                                                       
CONECT   77   79   75   78                                                  
CONECT   78   77  110                                                       
CONECT   79   71   77  111                                                  
CONECT   80    4                                                            
CONECT   81    6                                                            
CONECT   82    7                                                            
CONECT   83    7                                                            
CONECT   84   12                                                            
CONECT   85   14                                                            
CONECT   86   16                                                            
CONECT   87   18                                                            
CONECT   88   22                                                            
CONECT   89   24                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   34                                                            
CONECT   93   36                                                            
CONECT   94   38                                                            
CONECT   95   40                                                            
CONECT   96   44                                                            
CONECT   97   45                                                            
CONECT   98   50                                                            
CONECT   99   52                                                            
CONECT  100   54                                                            
CONECT  101   56                                                            
CONECT  102   60                                                            
CONECT  103   62                                                            
CONECT  104   64                                                            
CONECT  105   66                                                            
CONECT  106   70                                                            
CONECT  107   72                                                            
CONECT  108   74                                                            
CONECT  109   76                                                            
CONECT  110   78                                                            
CONECT  111   79                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  238    0
END

RDKit          3D

111119  0  0  0  0  0  0  0  0999 V2000
    2.6346    1.1374   -5.1650 O   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

C₄₈H₃₂O₃₁

Average Mass

1104.7530 Da

Monoisotopic Mass

1104.09275 Da

IUPAC Name

3,4,5-trihydroxy-2-{[(1R,2S,19S,20R,22S)-7,8,9,12,13,14,28,29,30,33,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11(16),12,14,26(31),27,29,32,34,36-dodecaen-34-yl]oxy}benzoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C(OC2=C(O[H])C([H])=C3C(=C2O[H])C2=C(C([H])=C(O[H])C(O[H])=C2O[H])C(=O)OC([H])([H])[C@]2([H])O[C@]([H])(OC(=O)C4=C([H])C(O[H])=C(O[H])C(O[H])=C4[H])[C@@]4([H])OC(=O)C5=C(C(O[H])=C(O[H])C(O[H])=C5[H])C5=C(C([H])=C(O[H])C(O[H])=C5O[H])C(=O)O[C@@]4([H])[C@]2([H])OC3=O)C(O[H])=C(O[H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C48H32O31/c49-15-1-9(2-16(50)27(15)56)43(68)79-48-41-40(77-46(71)11-4-18(52)29(58)33(62)24(11)25-12(47(72)78-41)5-19(53)30(59)34(25)63)39-22(74-48)8-73-44(69)10-3-17(51)28(57)32(61)23(10)26-13(45(70)76-39)6-21(55)38(35(26)64)75-37-14(42(66)67)7-20(54)31(60)36(37)65/h1-7,22,39-41,48-65H,8H2,(H,66,67)/t22-,39+,40-,41-,48+/m0/s1

InChI Key

YISJQYWHGNZORC-IYPPZODASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6 + D₂O, 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
Juglans regia	JEOL database	Fukuda, T., et al., Phytochemistry 63, 795 (2003)

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	3.66	ALOGPS
logP	4.09	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	531.17 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	250.36 m³·mol⁻¹	ChemAxon
Polarizability	98.42 Å³	ChemAxon
Number of Rings	9	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

Not Available

References

General References

Fukuda, T., et al. (2003). Fukuda, T., et al., Phytochemistry 63, 795 (2003). Phytochem..

Showing NP-Card for glansrin A (NP0030775)

MOL for NP0030775 (glansrin A)

3D MOL for NP0030775 (glansrin A)

3D SDF for NP0030775 (glansrin A)

3D-SDF for NP0030775 (glansrin A)

PDB for NP0030775 (glansrin A)

3D PDB for NP0030775 (glansrin A)

SMILES for NP0030775 (glansrin A)

INCHI for NP0030775 (glansrin A)

Structure for NP0030775 (glansrin A)

3D Structure for NP0030775 (glansrin A)