NP-MRD: Showing NP-Card for Crassirhizomoside A (NP0025687)

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Record Information

Version

1.0

Created at

2021-06-19 17:44:52 UTC

Updated at

2021-06-29 23:50:47 UTC

NP-MRD ID

NP0025687

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Crassirhizomoside A

Provided By

JEOL Database JEOL Logo

Description

Crassirhizomoside A is found in Dryopteris crassirhizoma (Aspidiaceae). It was first documented in 2001 (Min, B.-S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119443D          

 81 85  0  0  0  0            999 V2000
   -0.5969    4.4150    3.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062    4.0673    3.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379    3.6025    3.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836    4.3809    1.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    4.0660    0.8417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3226    2.7477    0.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3865    1.6701    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    0.4780    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -0.2160    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    0.2274    2.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    0.3668    2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    0.7613    4.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    1.0092    5.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    1.4017    6.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4566    0.4758    3.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4454   -5.4544   -3.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -6.2165   -4.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661   -7.8576   -4.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -7.3295   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -8.5291   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -3.4648   -3.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710   -0.5937   -2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 32  2  0  0  0  0
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  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  7  1  0  0  0  0
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M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
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   -0.9521   -0.2160    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0710   -0.5937   -2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    4.5209   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    3.1282   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    4.7425   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111    3.3403   -3.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272    4.5579   -2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950    9.0021   -3.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    8.0552   -3.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    8.8861   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    6.1619    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904    5.9892   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 20 32  2  0
 46 47  1  0
 41 42  1  0
 39 40  1  0
 20 19  1  0
 32 33  1  0
 33 35  2  0
 18 19  2  0
 18 35  1  0
  4  2  1  0
  2  3  2  0
  2  1  1  0
 39 38  1  0
 39 41  1  0
 18 17  1  0
 35 36  1  0
 36  8  1  0
  8  9  2  0
  9 17  1  0
 41 46  1  0
 36 37  2  0
 46  5  1  0
 33 34  1  0
 20 21  1  0
  5  6  1  0
  6 38  1  0
 10 11  2  0
  6  7  1  0
 11 12  1  0
 28 26  1  0
 12 13  2  0
 28 30  1  0
 13 15  1  0
 22 30  1  0
 15 16  2  0
 16 10  1  0
  9 10  1  0
 22 23  1  0
 13 14  1  0
  8  7  1  0
 23 24  1  0
 42 43  1  0
 24 26  1  0
 43 44  1  0
 22 21  1  0
 43 45  2  0
  5  4  1  0
 26 27  1  0
 24 25  1  0
 30 31  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 46 80  1  1
 47 81  1  0
  6 52  1  6
 41 76  1  6
 39 72  1  1
 40 73  1  0
 40 74  1  0
 40 75  1  0
  5 51  1  1
 31 69  1  0
 27 65  1  0
 26 64  1  1
 22 59  1  1
 25 61  1  0
 25 62  1  0
 25 63  1  0
 24 60  1  6
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 29 67  1  0
 32 70  1  0
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 34 71  1  0
 11 53  1  0
 12 54  1  0
 15 56  1  0
 16 57  1  0
 14 55  1  0
 44 77  1  0
 44 78  1  0
 44 79  1  0
M  END


  Mrv1652306192119443D          

 81 85  0  0  0  0            999 V2000
   -0.5969    4.4150    3.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062    4.0673    3.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379    3.6025    3.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836    4.3809    1.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    4.0660    0.8417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3226    2.7477    0.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3865    1.6701    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    0.4780    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -0.2160    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    0.2274    2.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    0.3668    2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    0.7613    4.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    1.0092    5.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    1.4017    6.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    0.8683    4.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566    0.4758    3.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277   -1.3883    0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -1.8916   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -3.0466   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267   -3.6220   -1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -4.7381   -2.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   -5.4958   -1.5236 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5589   -4.8138   -1.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -4.6046   -2.3654 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6132   -3.8209   -1.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890   -5.9435   -3.0050 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5652   -5.7726   -4.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208   -6.7188   -3.3796 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8910   -8.0266   -3.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -6.8701   -2.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1970   -7.7808   -1.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464   -3.0290   -2.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -1.8811   -2.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -1.3694   -3.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -1.3070   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -0.0962   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914    0.3829   -1.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    2.7822   -0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129    4.0640   -1.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3251    3.8157   -2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706    5.0015   -1.3869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2081    6.2636   -1.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    7.1278   -2.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    8.3454   -2.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543    6.9466   -2.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144    5.2122   -0.1783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0699    5.3177   -0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    4.1222    4.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    3.8759    3.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    5.4937    3.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041    3.9753    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013    2.5926   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.1704    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    0.8708    4.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    1.4867    7.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    1.0673    5.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    0.3749    3.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -3.4637    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -5.6772   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -3.9765   -3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006   -2.8986   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -4.3976   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715   -3.5531   -2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883   -6.5473   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454   -5.4544   -3.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -6.2165   -4.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661   -7.8576   -4.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -7.3295   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -8.5291   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -3.4648   -3.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710   -0.5937   -2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    4.5209   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    3.1282   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    4.7425   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111    3.3403   -3.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272    4.5579   -2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950    9.0021   -3.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    8.0552   -3.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    8.8861   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    6.1619    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904    5.9892   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0  0  0  0
 20 32  2  0  0  0  0
 46 47  1  0  0  0  0
 41 42  1  0  0  0  0
 39 40  1  0  0  0  0
 20 19  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  2  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
  4  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  1  1  0  0  0  0
 39 38  1  0  0  0  0
 39 41  1  0  0  0  0
 18 17  1  0  0  0  0
 35 36  1  0  0  0  0
 36  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 17  1  0  0  0  0
 41 46  1  0  0  0  0
 36 37  2  0  0  0  0
 46  5  1  0  0  0  0
 33 34  1  0  0  0  0
 20 21  1  0  0  0  0
  5  6  1  0  0  0  0
  6 38  1  0  0  0  0
 10 11  2  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  0  0  0  0
 28 26  1  0  0  0  0
 12 13  2  0  0  0  0
 28 30  1  0  0  0  0
 13 15  1  0  0  0  0
 22 30  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  9 10  1  0  0  0  0
 22 23  1  0  0  0  0
 13 14  1  0  0  0  0
  8  7  1  0  0  0  0
 23 24  1  0  0  0  0
 42 43  1  0  0  0  0
 24 26  1  0  0  0  0
 43 44  1  0  0  0  0
 22 21  1  0  0  0  0
 43 45  2  0  0  0  0
  5  4  1  0  0  0  0
 26 27  1  0  0  0  0
 24 25  1  0  0  0  0
 30 31  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 46 80  1  1  0  0  0
 47 81  1  0  0  0  0
  6 52  1  6  0  0  0
 41 76  1  6  0  0  0
 39 72  1  1  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
  5 51  1  1  0  0  0
 31 69  1  0  0  0  0
 27 65  1  0  0  0  0
 26 64  1  1  0  0  0
 22 59  1  1  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 24 60  1  6  0  0  0
 30 68  1  6  0  0  0
 28 66  1  6  0  0  0
 29 67  1  0  0  0  0
 32 70  1  0  0  0  0
 19 58  1  0  0  0  0
 34 71  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  0  0  0  0
 14 55  1  0  0  0  0
 44 77  1  0  0  0  0
 44 78  1  0  0  0  0
 44 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025687

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])OC(=O)C([H])([H])[H])C(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H34O16/c1-11-21(36)23(38)24(39)30(41-11)45-17-9-18(35)20-19(10-17)46-27(15-5-7-16(34)8-6-15)28(22(20)37)47-31-29(44-14(4)33)25(40)26(12(2)42-31)43-13(3)32/h5-12,21,23-26,29-31,34-36,38-40H,1-4H3/t11-,12-,21-,23+,24+,25+,26-,29-,30-,31-/m0/s1

> <INCHI_KEY>
CAZIOXDBDLCNHU-VSSJMEPGSA-N

> <FORMULA>
C31H34O16

> <MOLECULAR_WEIGHT>
662.597

> <EXACT_MASS>
662.184685015

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
65.02712705922974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-5-(acetyloxy)-4-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
0.8667326863333347

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.55685077843447

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083349809168314

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003587144

> <JCHEM_POLAR_SURFACE_AREA>
237.19999999999996

> <JCHEM_REFRACTIVITY>
154.65460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-5-(acetyloxy)-4-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}-6-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -0.5969    4.4150    3.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062    4.0673    3.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379    3.6025    3.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836    4.3809    1.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    4.0660    0.8417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3226    2.7477    0.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3865    1.6701    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    0.4780    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -0.2160    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    0.2274    2.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    0.3668    2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    0.7613    4.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    1.0092    5.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    1.4017    6.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    0.8683    4.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566    0.4758    3.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277   -1.3883    0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -1.8916   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -3.0466   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267   -3.6220   -1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -4.7381   -2.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   -5.4958   -1.5236 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2172   -0.0962   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3251    3.8157   -2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706    5.0015   -1.3869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2081    6.2636   -1.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3120    8.3454   -2.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543    6.9466   -2.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0699    5.3177   -0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4257    5.4937    3.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041    3.9753    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013    2.5926   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.1704    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    0.8708    4.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    1.4867    7.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    1.0673    5.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    0.3749    3.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -3.4637    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -5.6772   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -3.9765   -3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006   -2.8986   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -4.3976   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3883   -6.5473   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454   -5.4544   -3.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -6.2165   -4.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661   -7.8576   -4.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -7.3295   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -8.5291   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -3.4648   -3.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710   -0.5937   -2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    4.5209   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    3.1282   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    4.7425   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111    3.3403   -3.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272    4.5579   -2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950    9.0021   -3.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    8.0552   -3.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    8.8861   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    6.1619    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904    5.9892   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 20 32  2  0
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  5  6  1  0
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  6 52  1  6
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 39 72  1  1
 40 73  1  0
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  5 51  1  1
 31 69  1  0
 27 65  1  0
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 25 63  1  0
 24 60  1  6
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 29 67  1  0
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 11 53  1  0
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 16 57  1  0
 14 55  1  0
 44 77  1  0
 44 78  1  0
 44 79  1  0
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      -0.597   4.415   3.900  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.806   4.067   3.086  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.838   3.603   3.547  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.584   4.381   1.782  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.644   4.066   0.842  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.323   2.748   0.109  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.386   1.670   1.059  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.834   0.478   0.616  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.952  -0.216   1.363  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.523   0.227   2.704  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.843   0.367   2.992  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.263   0.761   4.265  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.321   1.009   5.255  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.772   1.402   6.480  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.037   0.868   4.996  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.457   0.476   3.722  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.328  -1.388   0.968  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.596  -1.892  -0.278  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.098  -3.047  -0.653  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.127  -3.622  -1.905  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.487  -4.738  -2.401  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.329  -5.496  -1.524  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.559  -4.814  -1.223  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.393  -4.605  -2.365  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.613  -3.821  -1.892  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.789  -5.944  -3.005  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.565  -5.773  -4.198  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.521  -6.719  -3.380  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.891  -8.027  -3.855  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.594  -6.870  -2.174  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.197  -7.781  -1.237  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.046  -3.029  -2.775  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.739  -1.881  -2.396  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.627  -1.369  -3.302  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.512  -1.307  -1.143  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.217  -0.096  -0.706  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.091   0.383  -1.424  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.049   2.782  -0.557  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.613   4.064  -1.011  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.325   3.816  -2.191  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.771   5.002  -1.387  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.208   6.264  -1.826  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.054   7.128  -2.446  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.312   8.345  -2.903  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.254   6.947  -2.592  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.714   5.212  -0.178  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.070   5.318  -0.643  0.00  0.00           O+0
HETATM   48  H   UNK     0      -0.762   4.122   4.940  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.274   3.876   3.519  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.426   5.494   3.863  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.604   3.975   1.365  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.101   2.593  -0.646  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.589   0.170   2.226  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.322   0.871   4.481  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.009   1.487   7.075  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.785   1.067   5.758  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.523   0.375   3.529  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.815  -3.464   0.048  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.815  -5.677  -0.571  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.865  -3.977  -3.095  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.301  -2.899  -1.390  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.188  -4.398  -1.159  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.271  -3.553  -2.723  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.388  -6.547  -2.312  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.445  -5.454  -3.928  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.000  -6.216  -4.204  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.566  -7.858  -4.543  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.651  -7.330  -2.494  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.508  -8.529  -1.788  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.230  -3.465  -3.755  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.071  -0.594  -2.890  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.008   4.521  -0.218  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.128   3.128  -1.902  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.780   4.742  -2.553  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.211   3.340  -3.020  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.327   4.558  -2.224  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.995   9.002  -3.449  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.500   8.055  -3.575  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.921   8.886  -2.038  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.483   6.162   0.319  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.090   5.989  -1.361  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5   46    6    4   51                                             
CONECT    6    5   38    7   52                                             
CONECT    7    6    8                                                       
CONECT    8   36    9    7                                                  
CONECT    9    8   17   10                                                  
CONECT   10   11   16    9                                                  
CONECT   11   10   12   53                                                  
CONECT   12   11   13   54                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13   55                                                       
CONECT   15   13   16   56                                                  
CONECT   16   15   10   57                                                  
CONECT   17   18    9                                                       
CONECT   18   19   35   17                                                  
CONECT   19   20   18   58                                                  
CONECT   20   32   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   30   23   21   59                                             
CONECT   23   22   24                                                       
CONECT   24   23   26   25   60                                             
CONECT   25   24   61   62   63                                             
CONECT   26   28   24   27   64                                             
CONECT   27   26   65                                                       
CONECT   28   29   26   30   66                                             
CONECT   29   28   67                                                       
CONECT   30   28   22   31   68                                             
CONECT   31   30   69                                                       
CONECT   32   20   33   70                                                  
CONECT   33   32   35   34                                                  
CONECT   34   33   71                                                       
CONECT   35   33   18   36                                                  
CONECT   36   35    8   37                                                  
CONECT   37   36                                                            
CONECT   38   39    6                                                       
CONECT   39   40   38   41   72                                             
CONECT   40   39   73   74   75                                             
CONECT   41   42   39   46   76                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   77   78   79                                             
CONECT   45   43                                                            
CONECT   46   47   41    5   80                                             
CONECT   47   46   81                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   19                                                            
CONECT   59   22                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   34                                                            
CONECT   72   39                                                            
CONECT   73   40                                                            
CONECT   74   40                                                            
CONECT   75   40                                                            
CONECT   76   41                                                            
CONECT   77   44                                                            
CONECT   78   44                                                            
CONECT   79   44                                                            
CONECT   80   46                                                            
CONECT   81   47                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
   -0.5969    4.4150    3.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062    4.0673    3.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379    3.6025    3.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836    4.3809    1.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    4.0660    0.8417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3226    2.7477    0.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5233    0.2274    2.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    0.3668    2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    0.7613    4.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    1.0092    5.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    1.4017    6.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5938   -6.8701   -2.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7387   -1.8811   -2.3955 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

C₃₁H₃₄O₁₆

Average Mass

662.5970 Da

Monoisotopic Mass

662.18469 Da

IUPAC Name

(2S,3S,4R,5R,6S)-5-(acetyloxy)-4-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-methyloxan-3-yl acetate

Traditional Name

(2S,3S,4R,5R,6S)-5-(acetyloxy)-4-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}-6-methyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])OC(=O)C([H])([H])[H])C(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1

InChI Identifier

InChI=1S/C31H34O16/c1-11-21(36)23(38)24(39)30(41-11)45-17-9-18(35)20-19(10-17)46-27(15-5-7-16(34)8-6-15)28(22(20)37)47-31-29(44-14(4)33)25(40)26(12(2)42-31)43-13(3)32/h5-12,21,23-26,29-31,34-36,38-40H,1-4H3/t11-,12-,21-,23+,24+,25+,26-,29-,30-,31-/m0/s1

InChI Key

CAZIOXDBDLCNHU-VSSJMEPGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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 crassirhizoma	JEOL database	Min, B.-S., et al, Chem. Pharm. Bull. 49, 546 (2001)

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	1.81	ALOGPS
logP	0.87	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	237.2 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	154.65 m³·mol⁻¹	ChemAxon
Polarizability	65.03 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

Min, B.-S., et al. (2001). Min, B.-S., et al, Chem. Pharm. Bull. 49, 546 (2001). Chem. Pharm. Bull..

Showing NP-Card for Crassirhizomoside A (NP0025687)

MOL for NP0025687 (Crassirhizomoside A)

3D MOL for NP0025687 (Crassirhizomoside A)

3D SDF for NP0025687 (Crassirhizomoside A)

3D-SDF for NP0025687 (Crassirhizomoside A)

PDB for NP0025687 (Crassirhizomoside A)

3D PDB for NP0025687 (Crassirhizomoside A)

SMILES for NP0025687 (Crassirhizomoside A)

INCHI for NP0025687 (Crassirhizomoside A)

Structure for NP0025687 (Crassirhizomoside A)

3D Structure for NP0025687 (Crassirhizomoside A)