Np mrd loader

Showing NP-Card for Heterophylliin C (NP0334017)

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Record Information
Version2.0
Created at2024-09-09 21:41:42 UTC
Updated at2024-09-09 21:41:42 UTC
NP-MRD IDNP0334017
Secondary Accession NumbersNone
Natural Product Identification
Common NameHeterophylliin C
DescriptionAn ellagitannin from the leaf of Corylus heterophylla (Siberian filbert). Heterophylliin C is found in nuts.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334017 (Heterophylliin C)


  Mrv1652305221920382D          

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M  END
Download

3D MOL for NP0334017 (Heterophylliin C)

Download
3D SDF for NP0334017 (Heterophylliin C)

  Mrv1652305221920382D          

144159  0  0  1  0            999 V2000
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 70142  1  1  0  0  0
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 82144  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334017

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C3C(=C1)C(=O)OC[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C31)[C@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C4C(=O)O[C@@]1([H])[C@]([H])(O)C4=C(O)C(O)=C3O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C82H54O52/c83-22-1-13(2-23(84)44(22)92)72(113)126-32-11-123-74(115)20-10-31(52(100)59(107)39(20)38-16(5-26(87)49(97)57(38)105)75(116)128-66(32)69-68-62(110)43-42(81(122)130-68)41(60(108)63(111)61(43)109)40-19(78(119)131-69)8-29(90)50(98)58(40)106)125-65-21(9-30(91)51(99)64(65)112)80(121)134-82-71-70(132-77(118)17-6-27(88)47(95)55(103)36(17)37-18(79(120)133-71)7-28(89)48(96)56(37)104)67-33(127-82)12-124-73(114)14-3-24(85)45(93)53(101)34(14)35-15(76(117)129-67)4-25(86)46(94)54(35)102/h1-10,32-33,62,66-71,82-112H,11-12H2/t32-,33-,62-,66-,67-,68+,69+,70+,71-,82+/m1/s1

> <INCHI_KEY>
WUZNCOSZTLIRDF-MAAXHAMKSA-N

> <FORMULA>
C82H54O52

> <MOLECULAR_WEIGHT>
1871.275

> <EXACT_MASS>
1870.158112072

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
188

> <JCHEM_AVERAGE_POLARIZABILITY>
164.94799963395607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
30

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 2-{[(11R,12R)-12-[(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-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
5.921000013999998

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
16

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.187000708431806

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.541418145600426

> <JCHEM_PKA_STRONGEST_BASIC>
-5.911117228802536

> <JCHEM_POLAR_SURFACE_AREA>
888.3600000000009

> <JCHEM_REFRACTIVITY>
424.71349999999916

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 2-{[(11R,12R)-12-[(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-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334017 (Heterophylliin C)
Download
PDB for NP0334017 (Heterophylliin C)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
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HETATM    2  C   UNK     0     -22.873  -5.054   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -31.360 -22.325   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -37.834 -20.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.429 -12.527   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -39.697 -14.537   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -36.328  -9.380   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.549  -7.131   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -30.178  -9.718   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -24.869 -11.346   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -21.335  -7.764   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -31.603 -17.152   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -21.998  -6.321   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -32.415 -21.203   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -36.309 -19.823   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -18.718 -11.685   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -38.855 -13.248   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -37.171 -10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.904  -6.398   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -23.331 -11.431   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -29.482 -11.092   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -24.194  -7.836   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -24.408  -5.177   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -31.805 -23.800   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -38.417 -21.456   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.514 -14.065   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -41.235 -14.452   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -37.024  -8.006   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.237  -6.324   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -29.335  -8.429   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -25.711 -12.636   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -20.249  -8.856   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -32.851 -16.250   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -33.914 -21.555   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -35.366 -21.040   0.000  0.00  0.00           C+0
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HETATM   38  C   UNK     0     -20.092 -12.381   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -22.636 -12.805   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.947  -4.859   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.981  -3.712   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.201  -4.652   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -17.625  -4.065   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -25.068  -6.568   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -33.304 -24.152   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -37.474 -22.674   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -41.930 -13.078   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -38.562  -7.921   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -18.888 -14.761   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -11.281  -4.784   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -27.798  -8.514   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -25.016 -14.010   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -34.359 -23.029   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -35.949 -22.466   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -41.088 -11.789   0.000  0.00  0.00           C+0
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HETATM   58  C   UNK     0     -12.635  -4.052   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -23.478 -14.094   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -15.185  -2.185   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -17.829  -2.538   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -18.845  -5.005   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -16.609  -1.599   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -27.102  -9.888   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -27.944 -11.177   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -18.572  -9.022   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -34.388 -16.165   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -18.642  -6.531   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -17.702  -7.751   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -35.084 -14.791   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -34.242 -13.502   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -20.463  -6.197   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -31.344 -20.096   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -22.472  -9.982   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -20.256 -11.601   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -36.444 -18.289   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -36.718 -13.594   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -14.774  -7.669   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -36.213 -11.444   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -30.324 -12.382   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -15.998  -6.178   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -32.704 -13.586   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0     -24.854  -9.227   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0     -25.282  -3.910   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -30.751 -24.922   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0     -39.943 -21.664   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -16.224 -14.907   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0     -42.077 -15.742   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0     -36.182  -6.716   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      -9.883  -7.056   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0     -30.031  -7.055   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0     -26.603  -6.692   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0     -33.749 -25.626   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0     -38.057 -24.099   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0     -43.468 -12.994   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0     -39.257  -6.547   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0     -18.972 -16.298   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      -9.969  -3.977   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0     -26.956  -7.225   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0     -25.858 -15.299   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0     -35.858 -23.381   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0     -36.379 -23.944   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0     -41.784 -10.415   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0     -40.941  -9.126   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0     -21.551 -14.614   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0     -12.678  -2.513   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0     -22.783 -15.468   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0     -13.965  -1.246   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0     -19.253  -1.952   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0     -20.269  -4.418   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0     -16.813  -0.072   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0     -25.565  -9.972   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0     -20.746  -4.684   0.000  0.00  0.00           O+0
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HETATM  116  O   UNK     0     -21.763 -11.917   0.000  0.00  0.00           O+0
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HETATM  119  O   UNK     0     -13.834  -8.889   0.000  0.00  0.00           O+0
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HETATM  125  O   UNK     0     -27.249 -12.551   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0     -19.588  -7.465   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0     -32.009 -14.960   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0     -17.876 -10.396   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0     -35.728 -16.925   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0     -17.218  -7.118   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0     -16.224  -8.186   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0     -36.622 -14.706   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0     -34.937 -12.128   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0     -31.862 -12.297   0.000  0.00  0.00           O+0
HETATM  135  H   UNK     0     -19.506 -10.205   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0     -33.365 -17.701   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0     -19.049  -3.478   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0     -19.222  -7.626   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0     -34.037 -17.664   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0     -20.099  -6.032   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0     -17.185  -9.202   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0     -35.926 -16.080   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0     -33.546 -14.876   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0     -33.400 -12.212   0.000  0.00  0.00           H+0
CONECT    1   13   22                                                       
CONECT    2   13   23                                                       
CONECT    3   14   24                                                       
CONECT    4   15   25                                                       
CONECT    5   16   26                                                       
CONECT    6   17   27                                                       
CONECT    7   18   28                                                       
CONECT    8   19   29                                                       
CONECT    9   21   30                                                       
CONECT   10   20   31                                                       
CONECT   11   32  123                                                       
CONECT   12   33  124                                                       
CONECT   13    1    2   72                                                  
CONECT   14    3   34   73                                                  
CONECT   15    4   35   76                                                  
CONECT   16    5   38   75                                                  
CONECT   17    6   36   77                                                  
CONECT   18    7   37   79                                                  
CONECT   19    8   40   78                                                  
CONECT   20   10   39   74                                                  
CONECT   21    9   65   80                                                  
CONECT   22    1   44   83                                                  
CONECT   23    2   44   84                                                  
CONECT   24    3   45   85                                                  
CONECT   25    4   46   86                                                  
CONECT   26    5   49   87                                                  
CONECT   27    6   47   88                                                  
CONECT   28    7   48   89                                                  
CONECT   29    8   50   90                                                  
CONECT   30    9   51   91                                                  
CONECT   31   10   52  125                                                  
CONECT   32   11   66  126  135                                             
CONECT   33   12   67  127  136                                             
CONECT   34   14   35   53                                                  
CONECT   35   15   34   54                                                  
CONECT   36   17   37   55                                                  
CONECT   37   18   36   56                                                  
CONECT   38   16   39   57                                                  
CONECT   39   20   38   59                                                  
CONECT   40   19   41   58                                                  
CONECT   41   40   42   60                                                  
CONECT   42   41   43   81                                                  
CONECT   43   42   61   62                                                  
CONECT   44   22   23   92                                                  
CONECT   45   24   53   93                                                  
CONECT   46   25   54   94                                                  
CONECT   47   27   55   95                                                  
CONECT   48   28   56   96                                                  
CONECT   49   26   57   97                                                  
CONECT   50   29   58   98                                                  
CONECT   51   30   64   99                                                  
CONECT   52   31   59  100                                                  
CONECT   53   34   45  101                                                  
CONECT   54   35   46  102                                                  
CONECT   55   36   47  103                                                  
CONECT   56   37   48  104                                                  
CONECT   57   38   49  105                                                  
CONECT   58   40   50  106                                                  
CONECT   59   39   52  107                                                  
CONECT   60   41   63  108                                                  
CONECT   61   43   63  109                                                  
CONECT   62   43   68  110  137                                             
CONECT   63   60   61  111                                                  
CONECT   64   51   65  112                                                  
CONECT   65   21   64  125                                                  
CONECT   66   32   69  128  138                                             
CONECT   67   33   70  129  139                                             
CONECT   68   62   69  130  140                                             
CONECT   69   66   68  131  141                                             
CONECT   70   67   71  132  142                                             
CONECT   71   70   82  133  143                                             
CONECT   72   13  113  126                                                  
CONECT   73   14  114  124                                                  
CONECT   74   20  115  123                                                  
CONECT   75   16  116  128                                                  
CONECT   76   15  117  129                                                  
CONECT   77   17  118  132                                                  
CONECT   78   19  119  131                                                  
CONECT   79   18  120  133                                                  
CONECT   80   21  121  134                                                  
CONECT   81   42  122  130                                                  
CONECT   82   71  127  134  144                                             
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   44                                                            
CONECT   93   45                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   48                                                            
CONECT   97   49                                                            
CONECT   98   50                                                            
CONECT   99   51                                                            
CONECT  100   52                                                            
CONECT  101   53                                                            
CONECT  102   54                                                            
CONECT  103   55                                                            
CONECT  104   56                                                            
CONECT  105   57                                                            
CONECT  106   58                                                            
CONECT  107   59                                                            
CONECT  108   60                                                            
CONECT  109   61                                                            
CONECT  110   62                                                            
CONECT  111   63                                                            
CONECT  112   64                                                            
CONECT  113   72                                                            
CONECT  114   73                                                            
CONECT  115   74                                                            
CONECT  116   75                                                            
CONECT  117   76                                                            
CONECT  118   77                                                            
CONECT  119   78                                                            
CONECT  120   79                                                            
CONECT  121   80                                                            
CONECT  122   81                                                            
CONECT  123   11   74                                                       
CONECT  124   12   73                                                       
CONECT  125   31   65                                                       
CONECT  126   32   72                                                       
CONECT  127   33   82                                                       
CONECT  128   66   75                                                       
CONECT  129   67   76                                                       
CONECT  130   68   81                                                       
CONECT  131   69   78                                                       
CONECT  132   70   77                                                       
CONECT  133   71   79                                                       
CONECT  134   80   82                                                       
CONECT  135   32                                                            
CONECT  136   33                                                            
CONECT  137   62                                                            
CONECT  138   66                                                            
CONECT  139   67                                                            
CONECT  140   68                                                            
CONECT  141   69                                                            
CONECT  142   70                                                            
CONECT  143   71                                                            
CONECT  144   82                                                            
MASTER        0    0    0    0    0    0    0    0  144    0  318    0
END

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3D PDB for NP0334017 (Heterophylliin C)
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SMILES for NP0334017 (Heterophylliin C)
[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C3C(=C1)C(=O)OC[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C31)[C@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C4C(=O)O[C@@]1([H])[C@]([H])(O)C4=C(O)C(O)=C3O)O2
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INCHI for NP0334017 (Heterophylliin C)
InChI=1S/C82H54O52/c83-22-1-13(2-23(84)44(22)92)72(113)126-32-11-123-74(115)20-10-31(52(100)59(107)39(20)38-16(5-26(87)49(97)57(38)105)75(116)128-66(32)69-68-62(110)43-42(81(122)130-68)41(60(108)63(111)61(43)109)40-19(78(119)131-69)8-29(90)50(98)58(40)106)125-65-21(9-30(91)51(99)64(65)112)80(121)134-82-71-70(132-77(118)17-6-27(88)47(95)55(103)36(17)37-18(79(120)133-71)7-28(89)48(96)56(37)104)67-33(127-82)12-124-73(114)14-3-24(85)45(93)53(101)34(14)35-15(76(117)129-67)4-25(86)46(94)54(35)102/h1-10,32-33,62,66-71,82-112H,11-12H2/t32-,33-,62-,66-,67-,68+,69+,70+,71-,82+/m1/s1
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SynonymsNot Available
Chemical FormulaC82H54O52
Average Mass1871.2750 Da
Monoisotopic Mass1870.15811 Da
IUPAC Name(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 2-{[(11R,12R)-12-[(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-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoate
Traditional Name(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 2-{[(11R,12R)-12-[(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-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoate
CAS Registry NumberNot Available
SMILES
[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C3C(=C1)C(=O)OC[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C31)[C@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C4C(=O)O[C@@]1([H])[C@]([H])(O)C4=C(O)C(O)=C3O)O2
InChI Identifier
InChI=1S/C82H54O52/c83-22-1-13(2-23(84)44(22)92)72(113)126-32-11-123-74(115)20-10-31(52(100)59(107)39(20)38-16(5-26(87)49(97)57(38)105)75(116)128-66(32)69-68-62(110)43-42(81(122)130-68)41(60(108)63(111)61(43)109)40-19(78(119)131-69)8-29(90)50(98)58(40)106)125-65-21(9-30(91)51(99)64(65)112)80(121)134-82-71-70(132-77(118)17-6-27(88)47(95)55(103)36(17)37-18(79(120)133-71)7-28(89)48(96)56(37)104)67-33(127-82)12-124-73(114)14-3-24(85)45(93)53(101)34(14)35-15(76(117)129-67)4-25(86)46(94)54(35)102/h1-10,32-33,62,66-71,82-112H,11-12H2/t32-,33-,62-,66-,67-,68+,69+,70+,71-,82+/m1/s1
InChI KeyWUZNCOSZTLIRDF-MAAXHAMKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassStigmastanes and derivatives  
Direct ParentStigmastanes and derivatives  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Stigmastane-skeleton
    • 

  • Hydroxysteroid
    • 

  • 3-hydroxysteroid
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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
logP3.91ALOGPS
logP5.92ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)6.54ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count41ChemAxon
Hydrogen Donor Count30ChemAxon
Polar Surface Area888.36 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity424.71 m³·mol⁻¹ChemAxon
Polarizability164.95 ųChemAxon
Number of Rings16ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018793  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16174846  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available