NP-MRD: Showing NP-Card for Casuglaunin A (NP0071004)

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Record Information

Version

2.0

Created at

2022-04-28 16:24:22 UTC

Updated at

2022-04-28 16:24:22 UTC

NP-MRD ID

NP0071004

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Casuglaunin A

Description

(10S,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 2-[(14R,15S,19R)-14-[(10S,11S)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Casuglaunin A is found in Cowania mexicana . Based on a literature review very few articles have been published on (10S,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 2-[(14R,15S,19R)-14-[(10S,11S)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218242D          

133148  0  0  1  0            999 V2000
    1.7456    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8148    0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    1.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    2.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    3.7102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304282218242D          

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129132  1  0  0  0  0
128133  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1[C@H]1[C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C82H54O51/c83-20-1-12(2-21(84)45(20)92)73(114)126-29-10-124-74(115)13-3-22(85)46(93)53(100)31(13)33-15(5-24(87)48(95)55(33)102)77(118)128-67(29)71-69-41(40-42(81(122)130-69)38(60(107)65(112)62(40)109)35-17(79(120)132-71)7-26(89)50(97)57(35)104)37-19(9-28(91)52(99)59(37)106)76(117)127-30-11-125-75(116)14-4-23(86)47(94)54(101)32(14)34-16(6-25(88)49(96)56(34)103)78(119)129-68(30)72-70-64(111)44-43(82(123)131-70)39(61(108)66(113)63(44)110)36-18(80(121)133-72)8-27(90)51(98)58(36)105/h1-9,29-30,41,64,67-72,83-113H,10-11H2/t29-,30+,41+,64+,67-,68-,69-,70-,71-,72-/m0/s1

> <INCHI_KEY>
WEOZNYSGUFZYKD-YEZVOLJZSA-N

> <FORMULA>
C82H54O51

> <MOLECULAR_WEIGHT>
1855.283

> <EXACT_MASS>
1854.163197359

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
187

> <JCHEM_AVERAGE_POLARIZABILITY>
161.7303913749573

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
31

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 2-[(14R,15S,19R)-14-[(10S,11S)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1(18),2,4,6(11),7,9-hexaen-19-yl]-3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
5.548435196

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
16

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.42307626027462

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.061915659648333

> <JCHEM_PKA_STRONGEST_BASIC>
-6.730875490783519

> <JCHEM_POLAR_SURFACE_AREA>
890.1300000000006

> <JCHEM_REFRACTIVITY>
424.5176999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 2-[(14R,15S,19R)-14-[(10S,11S)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1(18),2,4,6(11),7,9-hexaen-19-yl]-3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       3.258   3.201   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.244   2.152   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.508   0.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.254   0.615   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.898   1.839   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.157   3.429   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.289   3.231   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.876   2.064   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.597   4.942   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.846   6.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.058   6.266   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.278   7.205   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.761   8.656   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.991   8.866   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.335  10.241   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.395  11.461   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.869  11.257   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.649  10.317   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.282   9.833   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.733  10.344   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.169   8.205   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.167   6.775   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.550   5.365   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.759   4.132   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.612   4.769   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.169   3.501   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.654   2.039   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.690   0.679   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.459   1.612   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.071   3.327   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.688   4.737   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.343   6.318   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.017   5.516   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.397   3.793   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.803   2.907   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.263   1.461   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.737   0.785   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.611  -1.045   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.834   0.541   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.754   3.032   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.123   1.199   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.362   2.661   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.661   3.812   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.398   5.689   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.600   2.784   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.601  -0.054   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.163   1.729   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.661  -0.099   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.186   2.880   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.672   6.123   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.225  10.904   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.021  12.430   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.241  13.370   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.665  12.783   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.913  13.661   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.835  14.928   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       1.701  13.391   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       7.982  12.885   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.508  13.088   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.448  11.868   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.861  10.445   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      12.021  12.281   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.518  14.370   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       7.334  14.638   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       6.385  -0.706   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       2.942  -1.146   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       1.798   1.357   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       2.995   4.697   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       3.769   5.922   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       3.850   7.362   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.568   7.576   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       7.200   6.880   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       7.230   5.341   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.162   3.636   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       6.840   1.596   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       4.462   3.108   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       2.724   3.436   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       1.590   4.821   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       1.123   6.405   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       2.222   7.610   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       2.495   9.485   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       1.938   2.111   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       0.254   2.168   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -0.901   3.187   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -2.227   2.404   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      -1.892   0.901   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -0.424  -0.181   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      -2.656  -0.601   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -1.873  -1.927   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -0.333  -1.912   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       0.993  -1.129   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       0.424  -0.571   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      -1.460  -1.159   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       2.721   0.785   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0       2.335  -1.886   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       2.350  -3.426   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       1.023  -4.209   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      -0.318  -3.452   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      -1.506  -4.556   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       1.164  -5.829   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       3.395  -4.711   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      -2.630  -3.268   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      -4.170  -3.283   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      -4.953  -1.957   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      -4.196  -0.616   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0      -6.575  -2.226   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      -5.411  -4.357   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      -2.337  -5.122   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      -0.672   4.268   0.000  0.00  0.00           O+0
HETATM  110  C   UNK     0      -1.346   6.266   0.000  0.00  0.00           C+0
HETATM  111  O   UNK     0      -1.673   8.223   0.000  0.00  0.00           O+0
HETATM  112  C   UNK     0      -1.656   4.585   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      -2.225   3.154   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      -3.748   2.931   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      -4.703   4.139   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      -4.134   5.570   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      -2.610   5.793   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0      -5.350   6.722   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      -6.202   4.891   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      -5.422   2.103   0.000  0.00  0.00           O+0
HETATM  121  C   UNK     0       8.578   4.597   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0       9.897   5.393   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0       9.867   6.932   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0       8.518   7.676   0.000  0.00  0.00           C+0
HETATM  125  O   UNK     0       9.624   9.138   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      11.558   7.126   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0      11.507   5.013   0.000  0.00  0.00           O+0
HETATM  128  C   UNK     0       6.338   6.324   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0       5.895   4.932   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0       4.473   4.651   0.000  0.00  0.00           C+0
HETATM  131  O   UNK     0       3.231   3.961   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0       7.507   4.194   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0       8.058   6.282   0.000  0.00  0.00           O+0
CONECT    1    2    6   68                                                  
CONECT    2    1    3   67                                                  
CONECT    3    2    4   66                                                  
CONECT    4    3    5   65                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   61                                                  
CONECT   16   15   17   58                                                  
CONECT   17   16   18   54                                                  
CONECT   18   17   19   51                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   10   23                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25   49                                                  
CONECT   25   24   26   50                                                  
CONECT   26   25   27   43                                                  
CONECT   27   26   28   47                                                  
CONECT   28   27   29   41                                                  
CONECT   29   28   30   37                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   23                                                       
CONECT   34   30   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   29   38                                                  
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   28   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   42   26   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
CONECT   46   41                                                            
CONECT   47   27   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   24                                                       
CONECT   50   25                                                            
CONECT   51   18   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54   56                                                  
CONECT   54   53   17   55                                                  
CONECT   55   54                                                            
CONECT   56   53                                                            
CONECT   57   52                                                            
CONECT   58   16   59   64                                                  
CONECT   59   58   60   63                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60   15                                                       
CONECT   62   60                                                            
CONECT   63   59                                                            
CONECT   64   58                                                            
CONECT   65    4                                                            
CONECT   66    3                                                            
CONECT   67    2                                                            
CONECT   68    1   69   78                                                  
CONECT   69   68   70  130                                                  
CONECT   70   69   71   80                                                  
CONECT   71   70   72  128                                                  
CONECT   72   71   73  124                                                  
CONECT   73   72   74  121                                                  
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   78   82                                                  
CONECT   78   77   68   79                                                  
CONECT   79   78   80                                                       
CONECT   80   79   70   81                                                  
CONECT   81   80                                                            
CONECT   82   77   83   94                                                  
CONECT   83   82   84  109                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   89  105                                                  
CONECT   89   88   90  102                                                  
CONECT   90   89   91   98                                                  
CONECT   91   90   92   95                                                  
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92   82                                                       
CONECT   95   91   96                                                       
CONECT   96   95   97  101                                                  
CONECT   97   96   98  100                                                  
CONECT   98   97   90   99                                                  
CONECT   99   98                                                            
CONECT  100   97                                                            
CONECT  101   96                                                            
CONECT  102   89  103  108                                                  
CONECT  103  102  104  107                                                  
CONECT  104  103  105  106                                                  
CONECT  105  104   88                                                       
CONECT  106  104                                                            
CONECT  107  103                                                            
CONECT  108  102                                                            
CONECT  109   83  110                                                       
CONECT  110  109  111  112                                                  
CONECT  111  110                                                            
CONECT  112  110  113  117                                                  
CONECT  113  112  114                                                       
CONECT  114  113  115  120                                                  
CONECT  115  114  116  119                                                  
CONECT  116  115  117  118                                                  
CONECT  117  116  112                                                       
CONECT  118  116                                                            
CONECT  119  115                                                            
CONECT  120  114                                                            
CONECT  121   73  122                                                       
CONECT  122  121  123  127                                                  
CONECT  123  122  124  126                                                  
CONECT  124  123   72  125                                                  
CONECT  125  124                                                            
CONECT  126  123                                                            
CONECT  127  122                                                            
CONECT  128   71  129  133                                                  
CONECT  129  128  130  132                                                  
CONECT  130  129   69  131                                                  
CONECT  131  130                                                            
CONECT  132  129                                                            
CONECT  133  128                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  296    0
END

View in JSmol

Synonyms

Value

Source

(10S,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0,.0,]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0,]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 2-[(14R,15S,19R)-14-[(10S,11S)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0,]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0,.0,]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoic acid

Generator

Chemical Formula

C₈₂H₅₄O₅₁

Average Mass

1855.2830 Da

Monoisotopic Mass

1854.16320 Da

IUPAC Name

(10S,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 2-[(14R,15S,19R)-14-[(10S,11S)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1(18),2,4,6(11),7,9-hexaen-19-yl]-3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1[C@H]1[C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C82H54O51/c83-20-1-12(2-21(84)45(20)92)73(114)126-29-10-124-74(115)13-3-22(85)46(93)53(100)31(13)33-15(5-24(87)48(95)55(33)102)77(118)128-67(29)71-69-41(40-42(81(122)130-69)38(60(107)65(112)62(40)109)35-17(79(120)132-71)7-26(89)50(97)57(35)104)37-19(9-28(91)52(99)59(37)106)76(117)127-30-11-125-75(116)14-4-23(86)47(94)54(101)32(14)34-16(6-25(88)49(96)56(34)103)78(119)129-68(30)72-70-64(111)44-43(82(123)131-70)39(61(108)66(113)63(44)110)36-18(80(121)133-72)8-27(90)51(98)58(36)105/h1-9,29-30,41,64,67-72,83-113H,10-11H2/t29-,30+,41+,64+,67-,68-,69-,70-,71-,72-/m0/s1

InChI Key

WEOZNYSGUFZYKD-YEZVOLJZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cowania mexicana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
2-benzopyran
Isochromane
Benzopyran
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.69	ALOGPS
logP	5.55	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	7.06	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	31	ChemAxon
Polar Surface Area	890.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	424.52 m³·mol⁻¹	ChemAxon
Polarizability	161.73 Å³	ChemAxon
Number of Rings	16	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162999884

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Casuglaunin A (NP0071004)

MOL for NP0071004 (Casuglaunin A)

3D MOL for NP0071004 (Casuglaunin A)

3D SDF for NP0071004 (Casuglaunin A)

3D-SDF for NP0071004 (Casuglaunin A)

PDB for NP0071004 (Casuglaunin A)

3D PDB for NP0071004 (Casuglaunin A)

SMILES for NP0071004 (Casuglaunin A)

INCHI for NP0071004 (Casuglaunin A)

Structure for NP0071004 (Casuglaunin A)

3D Structure for NP0071004 (Casuglaunin A)