Np mrd loader

Showing NP-Card for Ribocyclophane A (NP0017564)

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Record Information
Version2.0
Created at2021-01-06 02:15:03 UTC
Updated at2021-07-15 17:25:50 UTC
NP-MRD IDNP0017564
Secondary Accession NumbersNone
Natural Product Identification
Common NameRibocyclophane A
Provided ByNPAtlasNPAtlas Logo
Description Ribocyclophane A is found in Nostoc sp. Based on a literature review very few articles have been published on Ribocyclophane A.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0017564 (Ribocyclophane A)


  Mrv1652307042107263D          

132136  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0017564 (Ribocyclophane A)

     RDKit          3D

132136  0  0  0  0  0  0  0  0999 V2000
   -1.4891   -8.2840   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -7.5761    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -6.2710    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967   -5.6891    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0017564 (Ribocyclophane A)


  Mrv1652307042107263D          

132136  0  0  0  0            999 V2000
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    2.9193    1.6488    1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    4.7149    0.0715 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1357    5.8074   -0.8755 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2308    6.9703   -0.6864 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3808    7.5613    0.6888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5539    8.7865    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309    4.4471    0.0251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1273    3.8398   -1.2256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6533    3.7216   -1.1947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1281    2.6656   -0.2519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0312    1.2704   -0.7517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6751    1.2019   -2.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971    0.2915    0.1706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8465   -0.1783   -0.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0357    0.2843    0.0290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7193   -0.7813    0.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8215   -0.3852    1.3544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6749    0.6254    0.6475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6516    1.8712    1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3356    0.7344   -0.8245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1165    1.7565   -1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8556    1.0148   -0.9779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7033    2.3874   -0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768   -0.9142    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -1.6030   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279   -2.7260    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -3.1777   -0.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   -3.2074    1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -2.5428    2.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -2.7667    3.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -1.4261    1.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -8.0402   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -9.3845   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   -8.0763   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -7.3517    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -8.1993    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -6.6954    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -5.7239   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   -6.5232    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277   -5.5411    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948   -4.5491    3.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -3.1661    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -4.7371    2.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -5.6899    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -4.7372   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -4.0579   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -3.9004    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -2.1941    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -1.8599    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -0.9925   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698   -2.8195   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067   -2.9151   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940   -1.4636   -2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772   -0.6646    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209   -0.6893    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    1.0132   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5292    1.6808   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1389   -0.1104   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3678   -1.2205   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9616   -1.3134   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369   -2.9158   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451   -2.6917    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8454   -1.7675    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147    1.2192   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    2.4143   -3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815    2.7833    3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545    1.4369    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130    5.3092    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567    5.5480   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    6.2016   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966    7.7647   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0739    6.9110    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0017564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C([H])C(O[H])=C1[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H])C1=C([H])C(O[H])=C(C(O[H])=C1[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]2([H])O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H72O14/c1-5-7-15-27-17-11-9-13-25(3)44(60-46-42(56)40(54)36(52)24-58-46)30-21-33(49)38(34(50)22-30)28(16-8-6-2)18-12-10-14-26(4)43(29-19-31(47)37(27)32(48)20-29)59-45-41(55)39(53)35(51)23-57-45/h19-22,25-28,35-36,39-56H,5-18,23-24H2,1-4H3/t25-,26-,27-,28-,35+,36+,39+,40+,41+,42+,43+,44+,45-,46-/m0/s1

> <INCHI_KEY>
JKEVYZYKIRFEPT-IYGPRKNSSA-N

> <FORMULA>
C46H72O14

> <MOLECULAR_WEIGHT>
849.068

> <EXACT_MASS>
848.492206998

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
94.79820598836592

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,8S,13R,14S)-8,19-dibutyl-3,14-dimethyl-2,13-bis({[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})tricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
7.5329230413333335

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.871377828946438

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.307972811316175

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672692606575281

> <JCHEM_POLAR_SURFACE_AREA>
239.21999999999994

> <JCHEM_REFRACTIVITY>
224.18900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,8S,13R,14S)-8,19-dibutyl-3,14-dimethyl-2,13-bis({[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})tricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0017564 (Ribocyclophane A)

     RDKit          3D

132136  0  0  0  0  0  0  0  0999 V2000
   -1.4891   -8.2840   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -7.5761    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -6.2710    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967   -5.6891    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9974   -4.2648    2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0017564 (Ribocyclophane A)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.489  -8.284  -1.081  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.674  -7.576   0.219  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.811  -6.271   0.241  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.097  -5.689   1.580  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.472  -4.411   1.987  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.997  -4.265   2.047  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.879  -4.667   0.955  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.056  -3.749   0.678  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.729  -2.304   0.638  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.282  -1.502  -0.472  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.031  -2.229  -1.530  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.061  -0.332   0.137  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.298  -0.283  -0.492  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.386  -0.524   0.298  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.255   0.573   0.361  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.855   0.813  -0.873  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.702  -0.334  -1.329  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.682  -0.662  -0.392  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.783  -1.561  -1.427  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.462  -2.674  -1.854  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.210  -1.724  -0.037  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.281  -1.736   0.899  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.251   0.965   0.109  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.788   1.536  -1.045  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.020   2.742  -1.075  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.718   3.006  -2.467  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.688   3.430   0.069  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.152   2.860   1.234  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.013   3.263   2.628  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.919   1.649   1.241  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.867   4.715   0.072  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.136   5.807  -0.876  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.231   6.970  -0.686  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.381   7.561   0.689  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.554   8.787   0.824  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.631   4.447   0.025  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.127   3.840  -1.226  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.653   3.722  -1.195  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.128   2.666  -0.252  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.031   1.270  -0.752  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.675   1.202  -2.144  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.697   0.292   0.171  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.846  -0.178  -0.474  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.036   0.284   0.029  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.719  -0.781   0.614  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.822  -0.385   1.354  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.675   0.625   0.648  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.652   1.871   1.273  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.336   0.734  -0.825  0.00  0.00           C+0
HETATM   50  O   UNK     0      -9.117   1.757  -1.372  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.856   1.015  -0.978  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.703   2.387  -0.801  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.877  -0.914   0.627  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.006  -1.603  -0.170  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.228  -2.726   0.246  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.432  -3.178  -0.878  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.313  -3.207   1.537  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.185  -2.543   2.378  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.527  -2.767   3.770  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.935  -1.426   1.902  0.00  0.00           C+0
HETATM   61  H   UNK     0      -2.329  -8.040  -1.769  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.507  -9.384  -0.875  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.497  -8.076  -1.541  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.710  -7.352   0.478  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.238  -8.199   1.026  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.213  -6.695   0.119  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.179  -5.724  -0.627  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.974  -6.523   2.308  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.228  -5.541   1.587  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.595  -4.549   3.163  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.168  -3.166   2.294  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.460  -4.737   2.990  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.334  -5.690   1.078  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.359  -4.737  -0.005  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.435  -4.058  -0.341  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.899  -3.900   1.353  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.618  -2.194   0.648  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.057  -1.860   1.618  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.401  -0.993  -0.977  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.270  -2.820  -2.115  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.807  -2.915  -1.221  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.394  -1.464  -2.269  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.377  -0.665   1.145  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.021  -0.689   1.347  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.099   1.013  -1.631  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.529   1.681  -0.722  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.139  -0.110  -2.309  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.368  -1.220  -0.851  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.962  -1.313  -2.104  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.237  -2.916  -1.325  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.745  -2.692   0.055  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.845  -1.768   1.809  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.915   1.219  -2.133  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.029   2.414  -3.174  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.381   2.783   3.377  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.155   1.437   2.342  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.013   5.309   1.046  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.257   5.548  -1.950  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.179   6.202  -0.616  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.597   7.765  -1.436  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.843   6.789  -0.867  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.412   7.947   0.875  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.074   6.911   1.519  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.444   9.338  -0.133  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.204   9.358   1.684  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.566   8.360   0.976  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.198   5.306   0.338  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.781   3.676   0.847  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.790   2.800  -1.402  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.826   4.466  -2.087  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.062   4.709  -0.849  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.946   3.478  -2.236  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.167   2.872   0.077  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.537   2.694   0.715  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.948   1.024  -0.870  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.888   1.345  -2.923  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.210   0.248  -2.283  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.401   2.016  -2.294  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.006   0.984   0.983  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.804   0.975   0.866  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.398  -1.281   1.604  0.00  0.00           H+0
HETATM  122  H   UNK     0      -7.433   0.089   2.272  0.00  0.00           H+0
HETATM  123  H   UNK     0      -9.728   0.280   0.694  0.00  0.00           H+0
HETATM  124  H   UNK     0      -9.174   2.502   0.712  0.00  0.00           H+0
HETATM  125  H   UNK     0      -8.622  -0.204  -1.341  0.00  0.00           H+0
HETATM  126  H   UNK     0      -9.959   1.402  -1.757  0.00  0.00           H+0
HETATM  127  H   UNK     0      -6.575   0.802  -2.026  0.00  0.00           H+0
HETATM  128  H   UNK     0      -6.797   2.897  -1.645  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.745  -1.470  -1.269  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.499  -2.717  -1.719  0.00  0.00           H+0
HETATM  131  H   UNK     0      -3.181  -2.168   4.182  0.00  0.00           H+0
HETATM  132  H   UNK     0      -3.571  -1.111   2.789  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3   64   65                                             
CONECT    3    2    4   66   67                                             
CONECT    4    3    5   68   69                                             
CONECT    5    4    6   57   70                                             
CONECT    6    5    7   71   72                                             
CONECT    7    6    8   73   74                                             
CONECT    8    7    9   75   76                                             
CONECT    9    8   10   77   78                                             
CONECT   10    9   11   12   79                                             
CONECT   11   10   80   81   82                                             
CONECT   12   10   13   23   83                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   21   84                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   85   86                                             
CONECT   17   16   18   19   87                                             
CONECT   18   17   88                                                       
CONECT   19   17   20   21   89                                             
CONECT   20   19   90                                                       
CONECT   21   19   22   14   91                                             
CONECT   22   21   92                                                       
CONECT   23   12   24   30                                                  
CONECT   24   23   25   93                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   94                                                       
CONECT   27   25   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   95                                                       
CONECT   30   28   23   96                                                  
CONECT   31   27   32   36   97                                             
CONECT   32   31   33   98   99                                             
CONECT   33   32   34  100  101                                             
CONECT   34   33   35  102  103                                             
CONECT   35   34  104  105  106                                             
CONECT   36   31   37  107  108                                             
CONECT   37   36   38  109  110                                             
CONECT   38   37   39  111  112                                             
CONECT   39   38   40  113  114                                             
CONECT   40   39   41   42  115                                             
CONECT   41   40  116  117  118                                             
CONECT   42   40   43   53  119                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   51  120                                             
CONECT   45   44   46                                                       
CONECT   46   45   47  121  122                                             
CONECT   47   46   48   49  123                                             
CONECT   48   47  124                                                       
CONECT   49   47   50   51  125                                             
CONECT   50   49  126                                                       
CONECT   51   49   52   44  127                                             
CONECT   52   51  128                                                       
CONECT   53   42   54   60                                                  
CONECT   54   53   55  129                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55  130                                                       
CONECT   57   55   58    5                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58  131                                                       
CONECT   60   58   53  132                                                  
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    3                                                            
CONECT   68    4                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    6                                                            
CONECT   72    6                                                            
CONECT   73    7                                                            
CONECT   74    7                                                            
CONECT   75    8                                                            
CONECT   76    8                                                            
CONECT   77    9                                                            
CONECT   78    9                                                            
CONECT   79   10                                                            
CONECT   80   11                                                            
CONECT   81   11                                                            
CONECT   82   11                                                            
CONECT   83   12                                                            
CONECT   84   14                                                            
CONECT   85   16                                                            
CONECT   86   16                                                            
CONECT   87   17                                                            
CONECT   88   18                                                            
CONECT   89   19                                                            
CONECT   90   20                                                            
CONECT   91   21                                                            
CONECT   92   22                                                            
CONECT   93   24                                                            
CONECT   94   26                                                            
CONECT   95   29                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   32                                                            
CONECT  100   33                                                            
CONECT  101   33                                                            
CONECT  102   34                                                            
CONECT  103   34                                                            
CONECT  104   35                                                            
CONECT  105   35                                                            
CONECT  106   35                                                            
CONECT  107   36                                                            
CONECT  108   36                                                            
CONECT  109   37                                                            
CONECT  110   37                                                            
CONECT  111   38                                                            
CONECT  112   38                                                            
CONECT  113   39                                                            
CONECT  114   39                                                            
CONECT  115   40                                                            
CONECT  116   41                                                            
CONECT  117   41                                                            
CONECT  118   41                                                            
CONECT  119   42                                                            
CONECT  120   44                                                            
CONECT  121   46                                                            
CONECT  122   46                                                            
CONECT  123   47                                                            
CONECT  124   48                                                            
CONECT  125   49                                                            
CONECT  126   50                                                            
CONECT  127   51                                                            
CONECT  128   52                                                            
CONECT  129   54                                                            
CONECT  130   56                                                            
CONECT  131   59                                                            
CONECT  132   60                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  272    0
END
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3D PDB for NP0017564 (Ribocyclophane A)

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SMILES for NP0017564 (Ribocyclophane A)
[H]OC1=C([H])C2=C([H])C(O[H])=C1[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H])C1=C([H])C(O[H])=C(C(O[H])=C1[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]2([H])O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
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INCHI for NP0017564 (Ribocyclophane A)
InChI=1S/C46H72O14/c1-5-7-15-27-17-11-9-13-25(3)44(60-46-42(56)40(54)36(52)24-58-46)30-21-33(49)38(34(50)22-30)28(16-8-6-2)18-12-10-14-26(4)43(29-19-31(47)37(27)32(48)20-29)59-45-41(55)39(53)35(51)23-57-45/h19-22,25-28,35-36,39-56H,5-18,23-24H2,1-4H3/t25-,26-,27-,28-,35+,36+,39+,40+,41+,42+,43+,44+,45-,46-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC46H72O14
Average Mass849.0680 Da
Monoisotopic Mass848.49221 Da
IUPAC Name(2R,3S,8S,13R,14S)-8,19-dibutyl-3,14-dimethyl-2,13-bis({[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})tricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol
Traditional Name(2R,3S,8S,13R,14S)-8,19-dibutyl-3,14-dimethyl-2,13-bis({[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})tricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol
CAS Registry NumberNot Available
SMILES
CCCC[C@H]1CCCC[C@H](C)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)C2=CC(O)=C([C@@H](CCCC)CCCC[C@H](C)[C@@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)C3=CC(O)=C1C(O)=C3)C(O)=C2
InChI Identifier
InChI=1S/C46H72O14/c1-5-7-15-27-17-11-9-13-25(3)44(60-46-42(56)40(54)36(52)24-58-46)30-21-33(49)38(34(50)22-30)28(16-8-6-2)18-12-10-14-26(4)43(29-19-31(47)37(27)32(48)20-29)59-45-41(55)39(53)35(51)23-57-45/h19-22,25-28,35-36,39-56H,5-18,23-24H2,1-4H3/t25-,26-,27-,28-,35+,36+,39+,40+,41+,42+,43+,44+,45-,46-/m0/s1
InChI KeyJKEVYZYKIRFEPT-IYGPRKNSSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Nostoc sp.NPAtlas
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
logP4.38ALOGPS
logP7.53ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.31ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area239.22 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity224.19 m³·mol⁻¹ChemAxon
Polarizability94.8 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA020081  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78442803  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139588676  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References