NP-MRD: Showing NP-Card for wallichin A (NP0041507)

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Record Information

Version

1.0

Created at

2021-06-20 23:24:22 UTC

Updated at

2021-06-30 00:16:04 UTC

NP-MRD ID

NP0041507

Secondary Accession Numbers

None

Natural Product Identification

Common Name

wallichin A

Provided By

JEOL Database JEOL Logo

Description

wallichin A is found in Dryopteris wallichiana. It was first documented in 2012 (Socolsky, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101243D          

106110  0  0  0  0            999 V2000
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    3.7656   -1.1815    3.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -0.7736    4.5785 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2499    0.7464    4.5665 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0600    1.3244    3.1453 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5125    2.8187    3.0061 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8326    3.7959    3.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0375    2.8547    3.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8838    2.4269    2.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4301    3.3673    4.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787    3.3067    1.5538 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212101243D          

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 26 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041507

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@]12[H])C([H])([H])C([H])=C(C([H])([H])[H])[C@]1([H])OC2=C(C(O[H])=C(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C(O[H])=C2C([H])([H])C1([H])[H])C([H])([H])C1=C(O[H])C(C(O[H])=C(C(=O)C([H])([H])[H])C1=O)(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H54O10/c1-9-11-28(44)32-33(45)24-14-16-29(22(3)12-15-27-21(2)13-17-30-41(27,7)18-10-19-42(30,8)39(50)51)52-36(24)25(34(32)46)20-26-35(47)31(23(4)43)38(49)40(5,6)37(26)48/h12,27,29-30,45-46,48-49H,2,9-11,13-20H2,1,3-8H3,(H,50,51)/t27-,29-,30+,41+,42+/m1/s1

> <INCHI_KEY>
OFWNADRFWFVJIZ-GSCGUCDHSA-N

> <FORMULA>
C42H54O10

> <MOLECULAR_WEIGHT>
718.884

> <EXACT_MASS>
718.371697939

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
79.19087629187415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,5R,8aS)-5-{3-[(2R)-8-[(5-acetyl-2,4-dihydroxy-3,3-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-6-butanoyl-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]but-2-en-1-yl}-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
8.827191212333334

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.636802151208281

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0872995964184766

> <JCHEM_PKA_STRONGEST_BASIC>
-4.65523703456896

> <JCHEM_POLAR_SURFACE_AREA>
178.65999999999997

> <JCHEM_REFRACTIVITY>
200.466

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,5R,8aS)-5-{3-[(2R)-8-[(5-acetyl-2,4-dihydroxy-3,3-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-6-butanoyl-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]but-2-en-1-yl}-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
    2.8855   -1.9196    4.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -1.1815    3.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -0.7736    4.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499    0.7464    4.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600    1.3244    3.1453 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5125    2.8187    3.0061 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8326    3.7959    3.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0375    2.8547    3.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8838    2.4269    2.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2787    3.3067    1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    3.0076    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6450    0.9440    2.5491 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2788   -1.9748   -4.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -2.2500   -5.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -1.8485   -5.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -2.8351   -6.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922   -0.9282   -3.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -0.1387   -3.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859   -1.2941    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -1.8537    0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -2.2476    5.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232   -2.2166    4.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4071    3.2919    4.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1365    3.6096    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4798    1.1777    4.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979    1.1486    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  1  0
  3  2  1  0
  5 14  1  0
 43 40  1  0
 38 39  1  0
 24 25  2  0
 33 34  1  0
 24 51  1  0
 45 49  1  0
  5  6  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  6  1  0
 25 27  1  0
  2  1  2  3
 49 37  1  0
  5 59  1  6
 27 33  2  0
  6  8  1  1
 33 35  1  0
  6  7  1  0
 37 38  2  0
 14 15  1  1
 24 23  1  0
  8 10  1  0
 51 52  1  0
  8  9  2  0
 52 21  1  0
 25 26  1  0
 36 94  1  0
 36 95  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
 44103  1  0
 47104  1  0
 47105  1  0
 47106  1  0
 39 96  1  0
 34 93  1  0
 21 80  1  6
 22 81  1  0
 22 82  1  0
 23 83  1  0
 23 84  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 32 92  1  0
 20 77  1  0
 20 78  1  0
 20 79  1  0
 18 76  1  0
 17 74  1  0
 17 75  1  0
 16 73  1  6
  4 57  1  0
  4 58  1  0
  3 55  1  0
  3 56  1  0
 13 68  1  0
 13 69  1  0
 12 66  1  0
 12 67  1  0
 11 64  1  0
 11 65  1  0
  1 53  1  0
  1 54  1  0
  7 60  1  0
  7 61  1  0
  7 62  1  0
 15 70  1  0
 15 71  1  0
 15 72  1  0
 10 63  1  0
 26 85  1  0
M  END

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       2.886  -1.920   4.647  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.766  -1.182   3.950  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.076  -0.774   4.579  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.250   0.746   4.566  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.060   1.324   3.145  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.513   2.819   3.006  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.833   3.796   3.984  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.037   2.855   3.219  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.884   2.427   2.449  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.430   3.367   4.401  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.279   3.307   1.554  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.886   3.008   1.017  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.549   1.521   1.111  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.645   0.944   2.549  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.452   1.492   3.374  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.568  -0.649   2.523  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.335  -1.209   1.751  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.397  -2.698   1.486  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.349  -3.524   1.275  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.590  -5.001   1.081  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.119  -3.119   1.190  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.764  -3.075   2.571  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.249  -2.792   2.404  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.492  -1.692   1.405  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.747  -1.071   1.331  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.715  -1.529   2.195  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.998  -0.037   0.413  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.340   0.614   0.424  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.299  -0.056   0.818  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.484   2.068   0.006  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.664   2.764   0.687  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.432   2.986   2.175  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.985   0.324  -0.486  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.261   1.239  -1.468  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.709  -0.272  -0.433  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.584   0.164  -1.366  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.324  -0.810  -2.496  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.811  -1.515  -2.637  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.849  -1.276  -1.746  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.054  -2.558  -3.726  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.303  -3.930  -3.060  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.290  -2.146  -4.552  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.144  -2.700  -4.668  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.045  -3.669  -5.652  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.279  -1.975  -4.569  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.401  -2.250  -5.526  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.807  -1.849  -5.164  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.171  -2.835  -6.590  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.392  -0.928  -3.523  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.336  -0.139  -3.511  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.486  -1.294   0.513  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.234  -1.854   0.527  0.00  0.00           O+0
HETATM   53  H   UNK     0       3.100  -2.248   5.660  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.923  -2.217   4.248  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.897  -1.244   4.022  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.157  -1.132   5.612  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.254   0.971   4.943  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.547   1.203   5.271  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.780   0.768   2.521  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.887   3.448   5.020  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.785   3.981   3.747  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.323   4.777   3.954  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.407   3.292   4.376  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.474   4.385   1.481  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.000   2.832   0.875  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.136   3.610   1.540  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.838   3.315  -0.035  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.227   0.967   0.450  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.538   1.387   0.708  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.393   2.579   3.368  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.480   1.178   4.421  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.498   1.149   2.961  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.443  -0.995   1.950  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.287  -0.732   0.770  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.417  -0.952   2.287  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.400  -3.122   1.492  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.041  -5.577   1.832  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.648  -5.266   1.169  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.253  -5.312   0.087  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.636  -3.853   0.555  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.321  -2.271   3.172  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.622  -4.013   3.119  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.666  -2.527   3.383  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.759  -3.698   2.054  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.579  -1.153   1.910  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.566   2.618   0.240  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.646   2.086  -1.077  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.586   2.189   0.544  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.819   3.739   0.209  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.281   3.521   2.612  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.320   2.038   2.709  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.532   3.585   2.346  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.932   0.872  -2.321  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.313   0.329  -0.756  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.792   1.156  -1.786  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.482  -2.014  -1.747  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.468  -4.719  -3.804  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.190  -3.925  -2.416  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.449  -4.233  -2.442  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.187  -2.062  -3.927  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.518  -2.880  -5.334  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.137  -1.177  -5.043  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.692  -3.621  -6.306  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.973  -0.800  -5.421  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.002  -2.028  -4.104  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.510  -2.466  -5.732  0.00  0.00           H+0
CONECT    1    2   53   54                                                  
CONECT    2   16    3    1                                                  
CONECT    3    4    2   55   56                                             
CONECT    4    5    3   57   58                                             
CONECT    5    4   14    6   59                                             
CONECT    6    5   11    8    7                                             
CONECT    7    6   60   61   62                                             
CONECT    8    6   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   63                                                       
CONECT   11   12    6   64   65                                             
CONECT   12   13   11   66   67                                             
CONECT   13   14   12   68   69                                             
CONECT   14   16    5   13   15                                             
CONECT   15   14   70   71   72                                             
CONECT   16   17   14    2   73                                             
CONECT   17   18   16   74   75                                             
CONECT   18   19   17   76                                                  
CONECT   19   21   20   18                                                  
CONECT   20   19   77   78   79                                             
CONECT   21   22   19   52   80                                             
CONECT   22   21   23   81   82                                             
CONECT   23   22   24   83   84                                             
CONECT   24   25   51   23                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25   85                                                       
CONECT   27   28   25   33                                                  
CONECT   28   27   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28   31   86   87                                             
CONECT   31   30   32   88   89                                             
CONECT   32   31   90   91   92                                             
CONECT   33   34   27   35                                                  
CONECT   34   33   93                                                       
CONECT   35   36   51   33                                                  
CONECT   36   37   35   94   95                                             
CONECT   37   36   49   38                                                  
CONECT   38   40   39   37                                                  
CONECT   39   38   96                                                       
CONECT   40   38   41   42   43                                             
CONECT   41   40   97   98   99                                             
CONECT   42   40  100  101  102                                             
CONECT   43   44   45   40                                                  
CONECT   44   43  103                                                       
CONECT   45   43   46   49                                                  
CONECT   46   45   48   47                                                  
CONECT   47   46  104  105  106                                             
CONECT   48   46                                                            
CONECT   49   50   45   37                                                  
CONECT   50   49                                                            
CONECT   51   35   24   52                                                  
CONECT   52   51   21                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62    7                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   17                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   23                                                            
CONECT   85   26                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   32                                                            
CONECT   92   32                                                            
CONECT   93   34                                                            
CONECT   94   36                                                            
CONECT   95   36                                                            
CONECT   96   39                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   44                                                            
CONECT  104   47                                                            
CONECT  105   47                                                            
CONECT  106   47                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  220    0
END

RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
    2.8855   -1.9196    4.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -1.1815    3.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -0.7736    4.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499    0.7464    4.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600    1.3244    3.1453 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5125    2.8187    3.0061 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8326    3.7959    3.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0375    2.8547    3.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8838    2.4269    2.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4301    3.3673    4.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787    3.3067    1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    3.0076    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489    1.5214    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    0.9440    2.5491 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4524    1.4916    3.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676   -0.6485    2.5225 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3346   -1.2086    1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969   -2.6977    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -3.5242    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -5.0007    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194   -3.1187    1.1905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7643   -3.0745    2.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -2.7923    2.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920   -1.6923    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -1.0713    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147   -1.5288    2.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977   -0.0368    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404    0.6141    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2988   -0.0564    0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4839    2.0678    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6639    2.7644    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4319    2.9863    2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849    0.3241   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611    1.2393   -1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -0.2719   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841    0.1636   -1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239   -0.8099   -2.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -1.5152   -2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₄O₁₀

Average Mass

718.8840 Da

Monoisotopic Mass

718.37170 Da

IUPAC Name

(1S,4aS,5R,8aS)-5-{3-[(2R)-8-[(5-acetyl-2,4-dihydroxy-3,3-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-6-butanoyl-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]but-2-en-1-yl}-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@]12[H])C([H])([H])C([H])=C(C([H])([H])[H])[C@]1([H])OC2=C(C(O[H])=C(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C(O[H])=C2C([H])([H])C1([H])[H])C([H])([H])C1=C(O[H])C(C(O[H])=C(C(=O)C([H])([H])[H])C1=O)(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C42H54O10/c1-9-11-28(44)32-33(45)24-14-16-29(22(3)12-15-27-21(2)13-17-30-41(27,7)18-10-19-42(30,8)39(50)51)52-36(24)25(34(32)46)20-26-35(47)31(23(4)43)38(49)40(5,6)37(26)48/h12,27,29-30,45-46,48-49H,2,9-11,13-20H2,1,3-8H3,(H,50,51)/t27-,29-,30+,41+,42+/m1/s1

InChI Key

OFWNADRFWFVJIZ-GSCGUCDHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dryopteris wallichiana	JEOL database	Socolsky, C., et al, Phytochem. 80, 115 (2012)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.37	ALOGPS
logP	8.83	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	178.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	200.47 m³·mol⁻¹	ChemAxon
Polarizability	79.19 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Socolsky, C., et al. (2012). Socolsky, C., et al, Phytochem. 80, 115 (2012). Phytochem..

Showing NP-Card for wallichin A (NP0041507)

MOL for NP0041507 (wallichin A)

3D MOL for NP0041507 (wallichin A)

3D SDF for NP0041507 (wallichin A)

3D-SDF for NP0041507 (wallichin A)

PDB for NP0041507 (wallichin A)

3D PDB for NP0041507 (wallichin A)

SMILES for NP0041507 (wallichin A)

INCHI for NP0041507 (wallichin A)

Structure for NP0041507 (wallichin A)

3D Structure for NP0041507 (wallichin A)