Np mrd loader

Showing NP-Card for cylicodiscoside (NP0040851)

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Record Information
Version2.0
Created at2021-06-20 22:54:19 UTC
Updated at2021-06-30 00:15:00 UTC
NP-MRD IDNP0040851
Secondary Accession NumbersNone
Natural Product Identification
Common Namecylicodiscoside
Provided ByJEOL DatabaseJEOL Logo
Description cylicodiscoside is found in Cylicodiscus gabunensis. cylicodiscoside was first documented in 2011 (Tene, M., et al.).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0040851 (cylicodiscoside)


  Mrv1652306212100543D          

137144  0  0  0  0            999 V2000
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 15 81  1  0  0  0  0
M  END
Download

3D MOL for NP0040851 (cylicodiscoside)

     RDKit          3D

137144  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0040851 (cylicodiscoside)


  Mrv1652306212100543D          

137144  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0040851

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])O[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H74O17/c1-21(2)22-9-14-45(41(56)57)15-16-46(20-48)23(30(22)45)7-8-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,46)6)61-39-35(55)36(33(53)26(17-47)60-39)62-40-37(32(52)25(50)19-59-40)63-38-34(54)31(51)24(49)18-58-38/h22-40,47-55H,1,7-20H2,2-6H3,(H,56,57)/t22-,23+,24+,25-,26+,27-,28+,29-,30+,31+,32-,33+,34-,35+,36-,37+,38-,39-,40-,43-,44+,45-,46-/m0/s1

> <INCHI_KEY>
MNYRELVRNBLJNJ-MBZGTKKCSA-N

> <FORMULA>
C46H74O17

> <MOLECULAR_WEIGHT>
899.081

> <EXACT_MASS>
898.492600923

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
96.52687943051473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,8R,9R,10R,13R,14R,17S,19R)-17-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(hydroxymethyl)-1,14,18,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.3071308703333337

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.904339021183374

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.648930242824985

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806826167054

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
219.7151000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,8R,9R,10R,13R,14R,17S,19R)-17-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(hydroxymethyl)-1,14,18,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0040851 (cylicodiscoside)

     RDKit          3D

137144  0  0  0  0  0  0  0  0999 V2000
   -1.6887   -9.3493   -3.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -8.8418   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -8.1626   -3.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -8.9639   -0.9441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6879   -9.9878   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744   -9.2905    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -8.2075    1.2043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5688   -8.8941    2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481   -9.1933    3.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -9.2191    1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925   -7.0452    1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -5.8876    2.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989   -5.3768    0.9355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4025   -4.4778    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835   -5.1445   -0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674   -6.6084    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1547   -6.1385   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -5.1759   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -3.9942    0.0438 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7981   -2.9143    0.2397 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0660   -3.5309    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053   -2.3543   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737   -1.0989   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    0.0255   -0.2948 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3336    1.1346   -0.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002    1.9965   -1.3761 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6539    2.3340   -1.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    3.2165   -2.7898 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2469    3.3425   -3.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    2.0436   -3.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    4.5617   -2.4182 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2512    5.4859   -3.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    4.4057   -2.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2915    5.7134   -1.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    5.8348   -0.9567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0080    5.2980   -1.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    6.1957   -2.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125    7.4641   -2.3682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5392    8.5893   -3.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    7.6800   -0.8818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9732    9.0575   -0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538    7.3235   -0.5807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0296    7.6178    0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    7.5043    1.2073 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6855    6.1415    1.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    5.9658    1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    7.0900    2.4979 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2670    8.0956    1.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    7.7418    3.3772 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2674    8.8030    4.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    8.3059    2.5240 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3317    8.2678    3.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    3.2405   -1.0434 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0486    2.8291   -1.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -0.4172    1.1564 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2166    0.7349    1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -0.5561    2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -1.7249    1.0715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800   -2.2162    2.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.2575    2.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -4.4900    1.3633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1128   -5.3402    2.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -7.6817   -0.1340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7042   -9.2765   -4.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -9.8513   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8620   -8.2989   -4.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6461   -9.3272   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642  -10.8636   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7298   -6.9977   -1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -5.6718   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   -5.7596   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -4.8012   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0776   -3.4550    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923   -4.5844    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0040851 (cylicodiscoside)

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.689  -9.349  -3.218  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.678  -8.842  -2.462  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.857  -8.163  -3.106  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.642  -8.964  -0.944  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.688  -9.988  -0.427  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.474  -9.290   0.695  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.517  -8.207   1.204  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.569  -8.894   2.200  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.848  -9.193   3.352  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.356  -9.219   1.728  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.192  -7.045   1.943  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.202  -5.888   2.189  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.399  -5.377   0.936  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.402  -4.478   0.100  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.583  -5.144  -0.319  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.867  -6.608   0.093  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.155  -6.138  -1.180  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.005  -5.176  -0.889  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.360  -3.994   0.044  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.798  -2.914   0.240  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.066  -3.531   0.878  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.205  -2.354  -1.158  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.074  -1.099  -1.108  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.430   0.026  -0.295  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.334   1.135  -0.234  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.300   1.996  -1.376  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.654   2.334  -1.667  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.759   3.216  -2.790  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.247   3.342  -3.133  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.782   2.044  -3.401  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.148   4.562  -2.418  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.251   5.486  -3.505  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.669   4.406  -2.029  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.292   5.713  -1.528  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.011   5.835  -0.957  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.008   5.298  -1.838  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.342   6.196  -2.898  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.013   7.464  -2.368  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.539   8.589  -3.120  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.713   7.680  -0.882  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.973   9.057  -0.556  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.254   7.324  -0.581  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.030   7.618   0.818  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.350   7.504   1.207  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.686   6.141   1.444  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.096   5.966   1.666  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.730   7.090   2.498  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.267   8.096   1.622  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.669   7.742   3.377  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.267   8.803   4.138  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.523   8.306   2.524  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.332   8.268   3.340  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.436   3.240  -1.043  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.049   2.829  -1.061  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.056  -0.417   1.156  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.217   0.735   1.779  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.306  -0.556   2.050  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.183  -1.725   1.071  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.380  -2.216   2.421  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.488  -3.257   2.220  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.085  -4.490   1.363  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.113  -5.340   2.242  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.950  -7.682  -0.134  0.00  0.00           C+0
HETATM   64  H   UNK     0      -1.704  -9.277  -4.301  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.834  -9.851  -2.775  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.862  -8.299  -4.193  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.837  -7.086  -2.913  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.800  -8.569  -2.726  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.646  -9.327  -0.661  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.164 -10.864  -0.024  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.369 -10.358  -1.201  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.782 -10.006   1.465  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.384  -8.841   0.277  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.921  -9.659   2.488  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.590  -7.376   2.911  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.066  -6.691   1.387  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.754  -5.053   2.639  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.523  -6.232   2.969  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.746  -3.631   0.698  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.951  -4.075  -0.806  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.125  -4.495  -0.800  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.094  -7.105   0.682  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.730  -6.998  -1.708  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.862  -5.672  -1.873  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.831  -5.760  -0.471  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.360  -4.801  -1.855  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.113  -3.428  -0.516  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.986  -3.050   0.536  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.078  -3.455   1.966  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.192  -4.584   0.619  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.303  -2.117  -1.736  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.749  -3.116  -1.730  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.075  -1.319  -0.724  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.248  -0.759  -2.136  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.505   0.331  -0.803  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.883   1.467  -2.242  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.249   2.766  -3.652  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.409   3.967  -4.016  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.814   3.760  -2.293  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.502   1.489  -2.646  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.697   4.998  -1.574  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.770   6.288  -3.221  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.081   4.242  -2.942  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.054   5.236  -0.042  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.445   6.419  -3.489  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.032   5.672  -3.569  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.097   7.422  -2.520  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.791   9.370  -2.582  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.381   7.070  -0.262  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.633   9.182   0.352  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.404   7.988  -1.158  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.994   7.919   0.421  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.200   5.012   2.192  0.00  0.00           H+0
HETATM  114  H   UNK     0       3.587   5.870   0.691  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.575   6.711   3.082  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.589   8.802   2.221  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.292   7.008   4.101  0.00  0.00           H+0
HETATM  118  H   UNK     0       2.543   9.174   4.681  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.672   9.364   2.283  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.377   7.952   2.744  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.650   3.574  -0.022  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.501   3.545  -1.435  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.744   0.850   1.264  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.741   1.695   1.713  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.014   0.567   2.841  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.773   0.420   2.229  0.00  0.00           H+0
HETATM  127  H   UNK     0       3.078  -1.185   1.607  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.055  -0.968   3.032  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.705  -1.407   0.499  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.407  -2.607   3.070  0.00  0.00           H+0
HETATM  131  H   UNK     0      -0.831  -1.386   2.973  0.00  0.00           H+0
HETATM  132  H   UNK     0      -1.844  -3.583   3.205  0.00  0.00           H+0
HETATM  133  H   UNK     0      -2.323  -2.722   1.761  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.618  -5.837   3.071  0.00  0.00           H+0
HETATM  135  H   UNK     0       0.653  -4.735   2.727  0.00  0.00           H+0
HETATM  136  H   UNK     0       0.417  -6.111   1.679  0.00  0.00           H+0
HETATM  137  H   UNK     0      -3.772  -7.199  -0.667  0.00  0.00           H+0
CONECT    1    2   64   65                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   66   67   68                                             
CONECT    4    5   63    2   69                                             
CONECT    5    6    4   70   71                                             
CONECT    6    7    5   72   73                                             
CONECT    7   11    8   63    6                                             
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   74                                                       
CONECT   11   12    7   75   76                                             
CONECT   12   13   11   77   78                                             
CONECT   13   61   16   12   14                                             
CONECT   14   13   15   79   80                                             
CONECT   15   14   81                                                       
CONECT   16   17   13   63   82                                             
CONECT   17   16   18   83   84                                             
CONECT   18   19   17   85   86                                             
CONECT   19   18   87   20   61                                             
CONECT   20   21   22   58   19                                             
CONECT   21   20   88   89   90                                             
CONECT   22   23   20   91   92                                             
CONECT   23   24   22   93   94                                             
CONECT   24   23   55   25   95                                             
CONECT   25   24   26                                                       
CONECT   26   53   27   25   96                                             
CONECT   27   28   26                                                       
CONECT   28   31   27   29   97                                             
CONECT   29   28   30   98   99                                             
CONECT   30   29  100                                                       
CONECT   31   33   28   32  101                                             
CONECT   32   31  102                                                       
CONECT   33   53   31   34  103                                             
CONECT   34   35   33                                                       
CONECT   35   36   34   42  104                                             
CONECT   36   37   35                                                       
CONECT   37   38   36  105  106                                             
CONECT   38   37   39   40  107                                             
CONECT   39   38  108                                                       
CONECT   40   41   42   38  109                                             
CONECT   41   40  110                                                       
CONECT   42   43   35   40  111                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   51  112                                             
CONECT   45   46   44                                                       
CONECT   46   47   45  113  114                                             
CONECT   47   48   49   46  115                                             
CONECT   48   47  116                                                       
CONECT   49   50   51   47  117                                             
CONECT   50   49  118                                                       
CONECT   51   49   44   52  119                                             
CONECT   52   51  120                                                       
CONECT   53   26   33   54  121                                             
CONECT   54   53  122                                                       
CONECT   55   56   57   24   58                                             
CONECT   56   55  123  124  125                                             
CONECT   57   55  126  127  128                                             
CONECT   58   55   20   59  129                                             
CONECT   59   58   60  130  131                                             
CONECT   60   59   61  132  133                                             
CONECT   61   13   62   60   19                                             
CONECT   62   61  134  135  136                                             
CONECT   63   16    7    4  137                                             
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    3                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    5                                                            
CONECT   72    6                                                            
CONECT   73    6                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   12                                                            
CONECT   79   14                                                            
CONECT   80   14                                                            
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   17                                                            
CONECT   84   17                                                            
CONECT   85   18                                                            
CONECT   86   18                                                            
CONECT   87   19                                                            
CONECT   88   21                                                            
CONECT   89   21                                                            
CONECT   90   21                                                            
CONECT   91   22                                                            
CONECT   92   22                                                            
CONECT   93   23                                                            
CONECT   94   23                                                            
CONECT   95   24                                                            
CONECT   96   26                                                            
CONECT   97   28                                                            
CONECT   98   29                                                            
CONECT   99   29                                                            
CONECT  100   30                                                            
CONECT  101   31                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   35                                                            
CONECT  105   37                                                            
CONECT  106   37                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   40                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   44                                                            
CONECT  113   46                                                            
CONECT  114   46                                                            
CONECT  115   47                                                            
CONECT  116   48                                                            
CONECT  117   49                                                            
CONECT  118   50                                                            
CONECT  119   51                                                            
CONECT  120   52                                                            
CONECT  121   53                                                            
CONECT  122   54                                                            
CONECT  123   56                                                            
CONECT  124   56                                                            
CONECT  125   56                                                            
CONECT  126   57                                                            
CONECT  127   57                                                            
CONECT  128   57                                                            
CONECT  129   58                                                            
CONECT  130   59                                                            
CONECT  131   59                                                            
CONECT  132   60                                                            
CONECT  133   60                                                            
CONECT  134   62                                                            
CONECT  135   62                                                            
CONECT  136   62                                                            
CONECT  137   63                                                            
MASTER        0    0    0    0    0    0    0    0  137    0  288    0
END
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3D PDB for NP0040851 (cylicodiscoside)

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SMILES for NP0040851 (cylicodiscoside)
[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])O[H])C([H])([H])C2([H])[H]
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INCHI for NP0040851 (cylicodiscoside)
InChI=1S/C46H74O17/c1-21(2)22-9-14-45(41(56)57)15-16-46(20-48)23(30(22)45)7-8-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,46)6)61-39-35(55)36(33(53)26(17-47)60-39)62-40-37(32(52)25(50)19-59-40)63-38-34(54)31(51)24(49)18-58-38/h22-40,47-55H,1,7-20H2,2-6H3,(H,56,57)/t22-,23+,24+,25-,26+,27-,28+,29-,30+,31+,32-,33+,34-,35+,36-,37+,38-,39-,40-,43-,44+,45-,46-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC46H74O17
Average Mass899.0810 Da
Monoisotopic Mass898.49260 Da
IUPAC Name(1R,2S,5S,8R,9R,10R,13R,14R,17S,19R)-17-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(hydroxymethyl)-1,14,18,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid
Traditional Name(1R,2S,5S,8R,9R,10R,13R,14R,17S,19R)-17-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(hydroxymethyl)-1,14,18,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])O[H])C([H])([H])C2([H])[H]
InChI Identifier
InChI=1S/C46H74O17/c1-21(2)22-9-14-45(41(56)57)15-16-46(20-48)23(30(22)45)7-8-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,46)6)61-39-35(55)36(33(53)26(17-47)60-39)62-40-37(32(52)25(50)19-59-40)63-38-34(54)31(51)24(49)18-58-38/h22-40,47-55H,1,7-20H2,2-6H3,(H,56,57)/t22-,23+,24+,25-,26+,27-,28+,29-,30+,31+,32-,33+,34-,35+,36-,37+,38-,39-,40-,43-,44+,45-,46-/m0/s1
InChI KeyMNYRELVRNBLJNJ-MBZGTKKCSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cylicodiscus gabunensisJEOL database
    • Tene, M., et al, Phyto. Lett. 4, 89 (2011)
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.86ALOGPS
logP1.31ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)4.65ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area274.75 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity219.72 m³·mol⁻¹ChemAxon
Polarizability96.53 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Tene, M., et al. (2011). Tene, M., et al, Phyto. Lett. 4, 89 (2011). Phyto. Lett..