Np mrd loader

Showing NP-Card for Parameritannin A2 (NP0025694)

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Record Information
Version2.0
Created at2021-06-19 17:45:10 UTC
Updated at2021-06-29 23:50:48 UTC
NP-MRD IDNP0025694
Secondary Accession NumbersNone
Natural Product Identification
Common NameParameritannin A2
Provided ByJEOL DatabaseJEOL Logo
Description Parameritannin A2 is found in Parameria laevigata MOLDENKE and Parameria laevigata MOLDENKE . Parameritannin A2 was first documented in 2001 (Kamiya, K., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0025694 (Parameritannin A2)


  Mrv1652306192119453D          

130143  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0025694 (Parameritannin A2)

     RDKit          3D

130143  0  0  0  0  0  0  0  0999 V2000
   -2.3601   -4.2232   -5.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -3.5862   -4.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -3.7528   -2.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -3.1209   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0025694 (Parameritannin A2)


  Mrv1652306192119453D          

130143  0  0  0  0            999 V2000
   -2.3601   -4.2232   -5.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -3.5862   -4.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -3.7528   -2.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -3.1209   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -3.3002   -0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023   -2.3167   -2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   -2.1660   -3.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -2.8030   -4.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -1.4455   -3.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754   -0.5892   -2.8736 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2148   -0.1524   -3.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    0.4701   -4.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    0.9387   -5.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708    0.7955   -4.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123    1.2985   -5.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.1664   -3.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8482    0.0392   -2.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4594   -0.3048   -2.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384    0.6500   -2.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    0.8280   -1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    2.1200   -1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599    2.3275   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    1.3017    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912    0.0368    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -0.2140   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692   -1.5844   -1.0565 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0077   -1.3415   -1.5233 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7495   -2.5738   -1.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152   -1.0003    1.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -0.7997    2.2521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4746   -1.7159    3.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -1.8449    3.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158   -2.6397    4.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -3.3096    5.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -4.0975    6.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429   -3.1890    5.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -3.8419    6.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3296   -1.2459    1.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709   -0.3289    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246   -0.8208    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5719   -0.4866    0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4606    1.4945    1.5663 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7144    6.0680   -1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439    7.2685   -1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4704    9.1939   -0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3273    8.3762    1.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181    6.3922    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    4.5973   -2.1083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6747    5.3359   -3.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592    3.2633   -2.4297 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6611    3.5476   -2.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    3.9140   -3.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734    4.1788   -4.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    4.0534   -4.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204    3.8904   -2.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693    3.9733   -3.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435    3.6527   -1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    3.4704   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204    3.2773   -0.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    2.7207    0.7196 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2247    2.5651    2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.4884    2.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    3.3481    3.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    2.2806    4.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    2.0697    5.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    1.3669    4.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    0.3177    4.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684    1.4965    2.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    3.5958    0.8267 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8689    4.9580    1.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    3.5616   -0.5198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9875   -4.0018   -6.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3299    1.4286   -6.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0025694

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(O[C@]3(OC4=C(C5=C(C6=C4[C@@]4([H])C7=C(O[C@](O6)(C6=C([H])C([H])=C(O[H])C(O[H])=C6[H])[C@]4([H])O[H])C([H])=C(O[H])C([H])=C7O[H])[C@]([H])(C4=C6O[C@]([H])(C7=C([H])C(O[H])=C(O[H])C([H])=C7[H])[C@]([H])(O[H])C([H])([H])C6=C(O[H])C([H])=C4O[H])[C@@]([H])(O[H])[C@@]([H])(O5)C4=C([H])C(O[H])=C(O[H])C([H])=C4[H])[C@]2([H])[C@@]3([H])O[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C60H46O24/c61-23-13-35(72)41-39(15-23)81-59(21-3-7-28(65)33(70)11-21)57(77)45(41)48-54-47(55-49(56(48)84-59)46-42-36(73)14-24(62)16-40(42)82-60(83-55,58(46)78)22-4-8-29(66)34(71)12-22)44(50(76)52(80-54)20-2-6-27(64)32(69)10-20)43-37(74)18-30(67)25-17-38(75)51(79-53(25)43)19-1-5-26(63)31(68)9-19/h1-16,18,38,44-46,50-52,57-58,61-78H,17H2/t38-,44+,45-,46-,50-,51-,52+,57-,58-,59+,60+/m1/s1

> <INCHI_KEY>
ZEYQBFDUFXKGFS-KSKVQZIMSA-N

> <FORMULA>
C60H46O24

> <MOLECULAR_WEIGHT>
1151.004

> <EXACT_MASS>
1150.237902361

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
110.88346090544798

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S,13R,17S,18R,19S,23S,31R,32R)-5,17,23-tris(3,4-dihydroxyphenyl)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,6,16,22,24-pentaoxaoctacyclo[21.7.1.1^{5,13}.0^{2,21}.0^{3,14}.0^{7,12}.0^{15,20}.0^{25,30}]dotriaconta-2(21),3(14),7,9,11,15(20),25(30),26,28-nonaene-9,11,18,27,29,31,32-heptol

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
6.706595176333332

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.959472190391372

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.560390075574924

> <JCHEM_PKA_STRONGEST_BASIC>
-5.217562265783298

> <JCHEM_POLAR_SURFACE_AREA>
419.5200000000001

> <JCHEM_REFRACTIVITY>
286.90119999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,13R,17S,18R,19S,23S,31R,32R)-5,17,23-tris(3,4-dihydroxyphenyl)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,6,16,22,24-pentaoxaoctacyclo[21.7.1.1^{5,13}.0^{2,21}.0^{3,14}.0^{7,12}.0^{15,20}.0^{25,30}]dotriaconta-2(21),3(14),7,9,11,15(20),25(30),26,28-nonaene-9,11,18,27,29,31,32-heptol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0025694 (Parameritannin A2)

     RDKit          3D

130143  0  0  0  0  0  0  0  0999 V2000
   -2.3601   -4.2232   -5.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -3.5862   -4.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -3.7528   -2.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0025694 (Parameritannin A2)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0      -2.360  -4.223  -5.140  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.636  -3.586  -4.176  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.031  -3.753  -2.854  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.310  -3.121  -1.843  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.669  -3.300  -0.540  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.202  -2.317  -2.136  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.174  -2.166  -3.476  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.534  -2.803  -4.496  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.267  -1.446  -3.870  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.875  -0.589  -2.874  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.215  -0.152  -3.495  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.199   0.470  -4.767  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.369   0.939  -5.370  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.571   0.796  -4.703  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.712   1.299  -5.258  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.621   0.166  -3.464  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.848   0.039  -2.870  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.459  -0.305  -2.855  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.138   0.650  -2.744  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.295   0.828  -1.681  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.239   2.120  -1.506  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.160   2.328  -0.470  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.470   1.302   0.437  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.891   0.037   0.269  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.024  -0.214  -0.801  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.569  -1.584  -1.056  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.008  -1.341  -1.523  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.749  -2.574  -1.590  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.115  -1.000   1.131  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.005  -0.800   2.252  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.475  -1.716   3.372  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.086  -1.845   3.596  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.416  -2.640   4.632  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.472  -3.310   5.460  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.045  -4.098   6.492  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.843  -3.189   5.260  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.712  -3.842   6.087  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.350  -2.406   4.231  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.330  -1.246   1.912  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.171  -0.329   1.346  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.425  -0.821   0.979  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.358   0.032   0.408  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.572  -0.487   0.065  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.055   1.369   0.194  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.798   1.855   0.559  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.590   3.179   0.298  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.839   1.021   1.151  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.461   1.494   1.566  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.971   0.664   2.754  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.760   0.963   3.919  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.777   3.536  -0.271  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.907   4.319  -1.467  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.595   5.618  -1.066  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.714   6.068  -1.790  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.344   7.269  -1.455  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.856   8.018  -0.397  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.470   9.194  -0.076  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.753   7.586   0.334  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.327   8.376   1.365  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.118   6.392   0.009  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.539   4.597  -2.108  0.00  0.00           C+0
HETATM   62  O   UNK     0      -0.675   5.336  -3.345  0.00  0.00           O+0
HETATM   63  C   UNK     0       0.159   3.263  -2.430  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.661   3.548  -2.572  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.182   3.914  -3.824  0.00  0.00           C+0
HETATM   66  O   UNK     0       1.373   4.179  -4.896  0.00  0.00           O+0
HETATM   67  C   UNK     0       3.549   4.053  -4.034  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.420   3.890  -2.965  0.00  0.00           C+0
HETATM   69  O   UNK     0       5.769   3.973  -3.167  0.00  0.00           O+0
HETATM   70  C   UNK     0       3.943   3.653  -1.674  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.561   3.470  -1.490  0.00  0.00           C+0
HETATM   72  O   UNK     0       2.020   3.277  -0.242  0.00  0.00           O+0
HETATM   73  C   UNK     0       2.932   2.721   0.720  0.00  0.00           C+0
HETATM   74  C   UNK     0       2.225   2.565   2.056  0.00  0.00           C+0
HETATM   75  C   UNK     0       1.255   3.488   2.493  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.633   3.348   3.738  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.985   2.281   4.552  0.00  0.00           C+0
HETATM   78  O   UNK     0       0.396   2.070   5.767  0.00  0.00           O+0
HETATM   79  C   UNK     0       1.948   1.367   4.135  0.00  0.00           C+0
HETATM   80  O   UNK     0       2.285   0.318   4.942  0.00  0.00           O+0
HETATM   81  C   UNK     0       2.568   1.496   2.900  0.00  0.00           C+0
HETATM   82  C   UNK     0       4.191   3.596   0.827  0.00  0.00           C+0
HETATM   83  O   UNK     0       3.869   4.958   1.157  0.00  0.00           O+0
HETATM   84  C   UNK     0       4.912   3.562  -0.520  0.00  0.00           C+0
HETATM   85  H   UNK     0      -1.988  -4.002  -6.010  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.888  -4.380  -2.631  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.552  -3.706  -0.500  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.214  -2.676  -5.526  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.252   0.617  -5.286  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.330   1.429  -6.338  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.418   1.036  -4.633  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.740  -0.489  -2.061  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.533  -0.783  -1.884  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.615  -2.195  -0.147  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.521  -0.715  -0.781  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.369  -3.107  -2.314  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.624  -1.321   2.958  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.490  -2.711   4.771  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.928  -4.116   6.473  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.137  -4.334   6.707  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.429  -2.338   4.109  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.673  -1.865   1.143  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.124   0.230  -0.290  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.774   2.046  -0.254  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.653   3.400   0.437  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.502   2.538   1.901  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.943   0.950   2.998  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.571   0.278   4.586  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.562   3.784  -2.170  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.111   5.484  -2.619  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.210   7.613  -2.013  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.972   9.531   0.696  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.568   7.945   1.792  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.260   6.053   0.582  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.082   5.197  -1.430  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.061   6.205  -3.116  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.207   2.929  -3.413  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.558   4.605  -4.555  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.915   4.297  -5.027  0.00  0.00           H+0
HETATM  120  H   UNK     0       5.943   3.755  -4.102  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.199   1.711   0.373  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.987   4.332   1.861  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.114   4.073   4.047  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.292   2.747   5.894  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.741   0.449   5.746  0.00  0.00           H+0
HETATM  126  H   UNK     0       3.320   0.768   2.607  0.00  0.00           H+0
HETATM  127  H   UNK     0       4.864   3.234   1.612  0.00  0.00           H+0
HETATM  128  H   UNK     0       3.284   5.287   0.450  0.00  0.00           H+0
HETATM  129  H   UNK     0       5.628   4.391  -0.571  0.00  0.00           H+0
HETATM  130  H   UNK     0       5.460   2.616  -0.615  0.00  0.00           H+0
CONECT    1    2   85                                                       
CONECT    2    8    3    1                                                  
CONECT    3    2    4   86                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   87                                                       
CONECT    6    7   26    4                                                  
CONECT    7    6    9    8                                                  
CONECT    8    2    7   88                                                  
CONECT    9   10    7                                                       
CONECT   10   27    9   19   11                                             
CONECT   11   10   12   18                                                  
CONECT   12   11   13   89                                                  
CONECT   13   12   14   90                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   91                                                       
CONECT   16   14   18   17                                                  
CONECT   17   16   92                                                       
CONECT   18   16   11   93                                                  
CONECT   19   20   10                                                       
CONECT   20   21   25   19                                                  
CONECT   21   20   22   63                                                  
CONECT   22   23   21   51                                                  
CONECT   23   22   24   48                                                  
CONECT   24   29   25   23                                                  
CONECT   25   20   24   26                                                  
CONECT   26   27    6   25   94                                             
CONECT   27   26   28   10   95                                             
CONECT   28   27   96                                                       
CONECT   29   24   30                                                       
CONECT   30   31   49   39   29                                             
CONECT   31   30   32   38                                                  
CONECT   32   31   33   97                                                  
CONECT   33   32   34   98                                                  
CONECT   34   33   36   35                                                  
CONECT   35   34   99                                                       
CONECT   36   34   38   37                                                  
CONECT   37   36  100                                                       
CONECT   38   36   31  101                                                  
CONECT   39   40   30                                                       
CONECT   40   41   47   39                                                  
CONECT   41   40   42  102                                                  
CONECT   42   43   44   41                                                  
CONECT   43   42  103                                                       
CONECT   44   42   45  104                                                  
CONECT   45   46   44   47                                                  
CONECT   46   45  105                                                       
CONECT   47   45   40   48                                                  
CONECT   48   47   49   23  106                                             
CONECT   49   50   48   30  107                                             
CONECT   50   49  108                                                       
CONECT   51   22   52                                                       
CONECT   52   53   51   61  109                                             
CONECT   53   52   60   54                                                  
CONECT   54   55   53  110                                                  
CONECT   55   56   54  111                                                  
CONECT   56   57   58   55                                                  
CONECT   57   56  112                                                       
CONECT   58   59   60   56                                                  
CONECT   59   58  113                                                       
CONECT   60   53   58  114                                                  
CONECT   61   62   52   63  115                                             
CONECT   62   61  116                                                       
CONECT   63   64   21   61  117                                             
CONECT   64   63   71   65                                                  
CONECT   65   67   64   66                                                  
CONECT   66   65  118                                                       
CONECT   67   68   65  119                                                  
CONECT   68   70   67   69                                                  
CONECT   69   68  120                                                       
CONECT   70   68   71   84                                                  
CONECT   71   64   70   72                                                  
CONECT   72   71   73                                                       
CONECT   73   72   82   74  121                                             
CONECT   74   81   75   73                                                  
CONECT   75   76   74  122                                                  
CONECT   76   77   75  123                                                  
CONECT   77   79   76   78                                                  
CONECT   78   77  124                                                       
CONECT   79   81   77   80                                                  
CONECT   80   79  125                                                       
CONECT   81   74   79  126                                                  
CONECT   82   73   84   83  127                                             
CONECT   83   82  128                                                       
CONECT   84   70   82  129  130                                             
CONECT   85    1                                                            
CONECT   86    3                                                            
CONECT   87    5                                                            
CONECT   88    8                                                            
CONECT   89   12                                                            
CONECT   90   13                                                            
CONECT   91   15                                                            
CONECT   92   17                                                            
CONECT   93   18                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   28                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   35                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   41                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   46                                                            
CONECT  106   48                                                            
CONECT  107   49                                                            
CONECT  108   50                                                            
CONECT  109   52                                                            
CONECT  110   54                                                            
CONECT  111   55                                                            
CONECT  112   57                                                            
CONECT  113   59                                                            
CONECT  114   60                                                            
CONECT  115   61                                                            
CONECT  116   62                                                            
CONECT  117   63                                                            
CONECT  118   66                                                            
CONECT  119   67                                                            
CONECT  120   69                                                            
CONECT  121   73                                                            
CONECT  122   75                                                            
CONECT  123   76                                                            
CONECT  124   78                                                            
CONECT  125   80                                                            
CONECT  126   81                                                            
CONECT  127   82                                                            
CONECT  128   83                                                            
CONECT  129   84                                                            
CONECT  130   84                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  286    0
END
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3D PDB for NP0025694 (Parameritannin A2)

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SMILES for NP0025694 (Parameritannin A2)
[H]OC1=C([H])C(O[H])=C2C(O[C@]3(OC4=C(C5=C(C6=C4[C@@]4([H])C7=C(O[C@](O6)(C6=C([H])C([H])=C(O[H])C(O[H])=C6[H])[C@]4([H])O[H])C([H])=C(O[H])C([H])=C7O[H])[C@]([H])(C4=C6O[C@]([H])(C7=C([H])C(O[H])=C(O[H])C([H])=C7[H])[C@]([H])(O[H])C([H])([H])C6=C(O[H])C([H])=C4O[H])[C@@]([H])(O[H])[C@@]([H])(O5)C4=C([H])C(O[H])=C(O[H])C([H])=C4[H])[C@]2([H])[C@@]3([H])O[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])=C1[H]
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INCHI for NP0025694 (Parameritannin A2)
InChI=1S/C60H46O24/c61-23-13-35(72)41-39(15-23)81-59(21-3-7-28(65)33(70)11-21)57(77)45(41)48-54-47(55-49(56(48)84-59)46-42-36(73)14-24(62)16-40(42)82-60(83-55,58(46)78)22-4-8-29(66)34(71)12-22)44(50(76)52(80-54)20-2-6-27(64)32(69)10-20)43-37(74)18-30(67)25-17-38(75)51(79-53(25)43)19-1-5-26(63)31(68)9-19/h1-16,18,38,44-46,50-52,57-58,61-78H,17H2/t38-,44+,45-,46-,50-,51-,52+,57-,58-,59+,60+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC60H46O24
Average Mass1151.0040 Da
Monoisotopic Mass1150.23790 Da
IUPAC Name(1R,5S,13R,17S,18R,19S,23S,31R,32R)-5,17,23-tris(3,4-dihydroxyphenyl)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,6,16,22,24-pentaoxaoctacyclo[21.7.1.1^{5,13}.0^{2,21}.0^{3,14}.0^{7,12}.0^{15,20}.0^{25,30}]dotriaconta-2(21),3(14),7,9,11,15(20),25(30),26,28-nonaene-9,11,18,27,29,31,32-heptol
Traditional Name(1R,5S,13R,17S,18R,19S,23S,31R,32R)-5,17,23-tris(3,4-dihydroxyphenyl)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,6,16,22,24-pentaoxaoctacyclo[21.7.1.1^{5,13}.0^{2,21}.0^{3,14}.0^{7,12}.0^{15,20}.0^{25,30}]dotriaconta-2(21),3(14),7,9,11,15(20),25(30),26,28-nonaene-9,11,18,27,29,31,32-heptol
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C(O[H])=C2C(O[C@]3(OC4=C(C5=C(C6=C4[C@@]4([H])C7=C(O[C@](O6)(C6=C([H])C([H])=C(O[H])C(O[H])=C6[H])[C@]4([H])O[H])C([H])=C(O[H])C([H])=C7O[H])[C@]([H])(C4=C6O[C@]([H])(C7=C([H])C(O[H])=C(O[H])C([H])=C7[H])[C@]([H])(O[H])C([H])([H])C6=C(O[H])C([H])=C4O[H])[C@@]([H])(O[H])[C@@]([H])(O5)C4=C([H])C(O[H])=C(O[H])C([H])=C4[H])[C@]2([H])[C@@]3([H])O[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])=C1[H]
InChI Identifier
InChI=1S/C60H46O24/c61-23-13-35(72)41-39(15-23)81-59(21-3-7-28(65)33(70)11-21)57(77)45(41)48-54-47(55-49(56(48)84-59)46-42-36(73)14-24(62)16-40(42)82-60(83-55,58(46)78)22-4-8-29(66)34(71)12-22)44(50(76)52(80-54)20-2-6-27(64)32(69)10-20)43-37(74)18-30(67)25-17-38(75)51(79-53(25)43)19-1-5-26(63)31(68)9-19/h1-16,18,38,44-46,50-52,57-58,61-78H,17H2/t38-,44+,45-,46-,50-,51-,52+,57-,58-,59+,60+/m1/s1
InChI KeyZEYQBFDUFXKGFS-KSKVQZIMSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
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, 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, 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, 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, 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
Parameria laevigataJEOL database
    • Kamiya, K., et al, Chem. Pharm. Bull. 49, 551 (2001)
Parameria laevigata MOLDENKEPlant
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
logP4.15ALOGPS
logP6.71ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)8.56ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area419.52 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity286.9 m³·mol⁻¹ChemAxon
Polarizability110.88 ųChemAxon
Number of Rings14ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Kamiya, K., et al. (2001). Kamiya, K., et al, Chem. Pharm. Bull. 49, 551 (2001). Chem. Pharm. Bull..