NP-MRD: Showing NP-Card for cathayanon A (NP0028752)

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Record Information

Version

2.0

Created at

2021-06-19 20:33:33 UTC

Updated at

2021-06-29 23:55:43 UTC

NP-MRD ID

NP0028752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cathayanon A

Provided By

JEOL Database JEOL Logo

Description

cathayanon A is found in Morus cathayana. cathayanon A was first documented in 2001 (PMID: 11454350). Based on a literature review very few articles have been published on Cathayanon A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122333D          

 88 94  0  0  0  0            999 V2000
    4.3149   -0.0219   -0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -1.3620   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 88 94  0  0  0  0  0  0  0  0999 V2000
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    0.9229    4.5209   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    4.7417   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    0.0721    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639    2.2242    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518    3.3996    4.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    3.0515    3.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    1.9238    4.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3277   -3.3254    3.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2564    3.5261   -3.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    4.5629   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6010   -1.5277   -5.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   -3.0646   -3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6795   -3.8179   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
  4  2  2  3
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  2  1  1  0
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  2  3  1  0
 15  8  2  0
 48 49  1  0
  9 10  2  0
 16 17  1  0
 43 45  1  0
 45 46  1  0
 52  6  1  0
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 33 31  1  0
 16 30  1  0
 17 18  2  0
 18 20  1  0
 20 21  1  0
 21 30  1  0
 52 46  2  0
 22 28  1  0
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 28 27  2  0
 14 13  1  0
 27 25  1  0
 25 24  2  0
 23 22  2  0
 30 31  1  0
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 31 32  2  0
 41 42  2  0
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 43 44  1  6
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 37 81  1  0
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 35 80  1  0
 38 82  1  0
M  END


  Mrv1652306192122333D          

 88 94  0  0  0  0            999 V2000
    4.3149   -0.0219   -0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -1.3620   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -1.7243    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157   -2.2008   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -2.0152   -2.3540 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8431   -1.5939   -2.2934 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6165   -0.6090   -1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    0.7109   -1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    1.1852   -2.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971    2.5586   -3.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891    3.1028   -4.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    3.4563   -2.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    2.9807   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707    3.8869    0.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    1.6053   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964    1.0408    0.9244 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6529    1.7597    1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1198    1.2033    3.8356 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.6450    0.7345    1.4124 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7466    0.9597   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5572    0.2362   -4.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    0.6372   -5.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1329   -5.8074    3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  1  0  0  0  0
  9 41  1  0  0  0  0
 28 29  1  0  0  0  0
 50 51  2  0  0  0  0
 25 26  1  0  0  0  0
 51 52  1  0  0  0  0
 18 19  1  0  0  0  0
  8  7  1  0  0  0  0
 31 32  2  0  0  0  0
 41 42  2  0  0  0  0
 36 37  1  0  0  0  0
 39 33  1  0  0  0  0
  7  6  1  0  0  0  0
 43 44  1  6  0  0  0
 43 41  1  0  0  0  0
  6  5  1  6  0  0  0
 12 10  1  0  0  0  0
  5  4  1  0  0  0  0
 39 38  2  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 38  1  0  0  0  0
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 21 22  1  0  0  0  0
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 47 85  1  0  0  0  0
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 51 88  1  0  0  0  0
 44 84  1  0  0  0  0
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  1 54  1  0  0  0  0
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 49 86  1  0  0  0  0
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 30 78  1  6  0  0  0
 27 76  1  0  0  0  0
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 29 77  1  0  0  0  0
 26 75  1  0  0  0  0
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 37 81  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  0  0  0  0
 38 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C1[H])[C@@]1(OC3=C(C(O[H])=C([H])C(O[H])=C3C(=O)[C@]1(O[H])O2)[C@@]1([H])C([H])=C(C([H])([H])[H])C([H])([H])[C@]([H])(C2=C([H])C([H])=C(O[H])C([H])=C2O[H])[C@@]1([H])C(=O)C1=C([H])C([H])=C(O[H])C([H])=C1O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-32(27)51-40(39,50)38(49)35-31(47)17-30(46)34(37(35)52-39)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(48)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-47,50H,11-12H2,1-3H3/t25-,26+,33-,39+,40+/m1/s1

> <INCHI_KEY>
VUMCPXPDRABAGL-HCAFVXMDSA-N

> <FORMULA>
C40H36O12

> <MOLECULAR_WEIGHT>
708.716

> <EXACT_MASS>
708.220676599

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
69.48772633307348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,10S)-7-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-3,5,7,11(16),12,14-hexaen-2-one

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
7.8470107796666655

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.900310513295122

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.271315788512399

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9107581042179875

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
190.34949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S)-7-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-3,5,7,11(16),12,14-hexaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

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  C   UNK     0       4.315  -0.022  -0.924  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.873  -1.362  -0.403  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.466  -1.724   0.935  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.016  -2.201  -1.019  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.330  -2.015  -2.354  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.843  -1.594  -2.293  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.617  -0.609  -1.276  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.739   0.711  -1.598  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.708   1.185  -2.909  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.797   2.559  -3.155  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.789   3.103  -4.412  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.877   3.456  -2.099  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.877   2.981  -0.789  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.871   3.887   0.232  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.835   1.605  -0.504  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.796   1.041   0.924  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.653   1.760   1.939  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.353   1.844   3.246  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.223   2.597   4.211  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.120   1.203   3.836  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.676   0.268   2.890  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.301  -1.216   2.977  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.003  -1.647   3.268  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.314  -3.008   3.318  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.324  -3.952   3.085  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.674  -5.268   3.155  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.974  -3.562   2.781  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.272  -2.200   2.715  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.535  -1.798   2.369  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.645   0.735   1.412  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.608   1.911   1.218  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.774   2.799   2.058  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.347   2.063  -0.071  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.747   0.960  -0.836  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.360   1.154  -2.077  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.586   2.444  -2.545  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.175   2.579  -3.766  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.226   3.553  -1.788  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.618   3.358  -0.549  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.280   4.491   0.149  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.557   0.236  -4.020  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.664   0.637  -5.183  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.268  -1.218  -3.684  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.827  -2.013  -4.744  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.157  -1.432  -3.658  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.288  -2.468  -2.766  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.427  -3.238  -2.646  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.409  -4.262  -1.708  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.522  -5.044  -1.600  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.290  -4.485  -0.895  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.160  -3.668  -1.012  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.162  -2.664  -1.969  0.00  0.00           C+0
HETATM   53  H   UNK     0       3.826   0.268  -1.856  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.095   0.759  -0.188  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.395  -0.028  -1.104  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.559  -1.750   0.870  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.178  -0.984   1.689  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.131  -2.705   1.288  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.793  -3.145  -0.526  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.884  -1.274  -2.941  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.432  -2.957  -2.910  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.737   2.373  -5.069  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.923   4.521  -2.310  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.546   4.742  -0.102  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.314   0.072   0.861  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.564   2.224   1.567  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.652   3.400   4.689  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.089   3.051   3.719  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.597   1.924   4.989  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.386   0.665   4.754  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.541   2.020   4.155  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.711   0.330   3.257  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.801  -0.932   3.453  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.328  -3.325   3.546  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.133  -5.807   3.166  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.740  -4.303   2.584  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.085  -2.579   2.194  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.021  -0.093   0.805  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.602  -0.061  -0.495  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.661   0.299  -2.677  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.256   3.526  -3.970  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.407   4.563  -2.138  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.045   4.206   1.063  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.601  -1.528  -5.563  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.293  -3.065  -3.274  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.304  -5.825  -1.066  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.289  -5.279  -0.154  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.680  -3.818  -0.343  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   56   57   58                                             
CONECT    4    2    5   59                                                  
CONECT    5    6    4   60   61                                             
CONECT    6   43   52    7    5                                             
CONECT    7    8    6                                                       
CONECT    8   15    9    7                                                  
CONECT    9   10    8   41                                                  
CONECT   10   11    9   12                                                  
CONECT   11   10   62                                                       
CONECT   12   13   10   63                                                  
CONECT   13   15   14   12                                                  
CONECT   14   13   64                                                       
CONECT   15   13    8   16                                                  
CONECT   16   17   30   15   65                                             
CONECT   17   16   18   66                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18   67   68   69                                             
CONECT   20   18   21   70   71                                             
CONECT   21   20   30   22   72                                             
CONECT   22   28   23   21                                                  
CONECT   23   22   24   73                                                  
CONECT   24   25   23   74                                                  
CONECT   25   27   24   26                                                  
CONECT   26   25   75                                                       
CONECT   27   28   25   76                                                  
CONECT   28   22   27   29                                                  
CONECT   29   28   77                                                       
CONECT   30   16   21   31   78                                             
CONECT   31   33   30   32                                                  
CONECT   32   31                                                            
CONECT   33   31   39   34                                                  
CONECT   34   33   35   79                                                  
CONECT   35   34   36   80                                                  
CONECT   36   37   35   38                                                  
CONECT   37   36   81                                                       
CONECT   38   39   36   82                                                  
CONECT   39   40   33   38                                                  
CONECT   40   39   83                                                       
CONECT   41    9   42   43                                                  
CONECT   42   41                                                            
CONECT   43    6   45   44   41                                             
CONECT   44   43   84                                                       
CONECT   45   43   46                                                       
CONECT   46   45   52   47                                                  
CONECT   47   46   48   85                                                  
CONECT   48   49   47   50                                                  
CONECT   49   48   86                                                       
CONECT   50   48   51   87                                                  
CONECT   51   50   52   88                                                  
CONECT   52    6   46   51                                                  
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   14                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
CONECT   83   40                                                            
CONECT   84   44                                                            
CONECT   85   47                                                            
CONECT   86   49                                                            
CONECT   87   50                                                            
CONECT   88   51                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  188    0
END

RDKit          3D

88 94  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₃₆O₁₂

Average Mass

708.7160 Da

Monoisotopic Mass

708.22068 Da

IUPAC Name

(1R,10S)-7-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-3,5,7,11(16),12,14-hexaen-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C([H])=C1[H])[C@@]1(OC3=C(C(O[H])=C([H])C(O[H])=C3C(=O)[C@]1(O[H])O2)[C@@]1([H])C([H])=C(C([H])([H])[H])C([H])([H])[C@]([H])(C2=C([H])C([H])=C(O[H])C([H])=C2O[H])[C@@]1([H])C(=O)C1=C([H])C([H])=C(O[H])C([H])=C1O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-32(27)51-40(39,50)38(49)35-31(47)17-30(46)34(37(35)52-39)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(48)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-47,50H,11-12H2,1-3H3/t25-,26+,33-,39+,40+/m1/s1

InChI Key

VUMCPXPDRABAGL-HCAFVXMDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6 at 90C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6 at 90C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6 at 90C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6 at 90C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6 at 90C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6 at 90C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6 at 90C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6 at 90C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6 at 90C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6 at 90C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6 at 90C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6 at 90C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6 at 90C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6 at 90C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6 at 90C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6 at 90C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6 at 90C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6 at 90C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6 at 90C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6 at 90C, 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
Morus cathayana	JEOL database	Shen, R.-C., et al, Phytochemistry 57, 1231 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Alkyl-phenylketone
Chromone
1-benzopyran
Benzopyran
Chromane
Phenylketone
Coumaran
Resorcinol
Aryl ketone
Aryl alkyl ketone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	4.55	ALOGPS
logP	7.85	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.27	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	214.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	190.35 m³·mol⁻¹	ChemAxon
Polarizability	69.49 Å³	ChemAxon
Number of Rings	7	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

553027

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637411

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shen RC, Lin M: Diels-Alder type adducts from Morus cathayana. Phytochemistry. 2001 Aug;57(8):1231-5. doi: 10.1016/s0031-9422(01)00171-6. [PubMed:11454350 ]
Shen, R.-C., et al. (2001). Shen, R.-C., et al, Phytochemistry 57, 1231 (2001). Phytochem..

Showing NP-Card for cathayanon A (NP0028752)

MOL for NP0028752 (cathayanon A)

3D MOL for NP0028752 (cathayanon A)

3D SDF for NP0028752 (cathayanon A)

3D-SDF for NP0028752 (cathayanon A)

PDB for NP0028752 (cathayanon A)

3D PDB for NP0028752 (cathayanon A)

SMILES for NP0028752 (cathayanon A)

INCHI for NP0028752 (cathayanon A)

Structure for NP0028752 (cathayanon A)

3D Structure for NP0028752 (cathayanon A)