NP-MRD: Showing NP-Card for silymin A (NP0024949)

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Record Information

Version

1.0

Created at

2021-06-19 17:12:00 UTC

Updated at

2021-06-29 23:49:35 UTC

NP-MRD ID

NP0024949

Secondary Accession Numbers

None

Natural Product Identification

Common Name

silymin A

Provided By

JEOL Database JEOL Logo

Description

silymin A is found in Silybum marianum Gaerth. It was first documented in 2007 (Ahmed, E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119123D          

 79 83  0  0  0  0            999 V2000
   -4.9587   -1.8448   -2.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -1.0597   -3.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656   -1.4084   -5.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7631   -0.8739   -5.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -0.8404   -5.5701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3624   -0.7777   -4.4383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1010   -0.1680   -5.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    0.9134   -4.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -0.9521   -6.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -2.1941   -3.9170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0768   -2.1681   -2.7321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5863   -1.3718   -1.4921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8059   -2.1203   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7091   -1.0608    4.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3040   -2.2215    3.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -1.9160    5.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -0.5704    4.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -3.9425    4.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -3.2868    5.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325   -3.4110    4.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -1.8628    2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5001   -3.5441    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
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  2 34  1  0  0  0  0
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  7  8  2  0  0  0  0
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 29 30  2  0  0  0  0
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  5 40  1  0  0  0  0
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  4 39  1  0  0  0  0
M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -4.9587   -1.8448   -2.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -1.0597   -3.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656   -1.4084   -5.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7631   -0.8739   -5.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -0.8404   -5.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -0.7777   -4.4383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1010   -0.1680   -5.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4581   -0.9521   -6.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -2.1941   -3.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   -2.1681   -2.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8057    0.0331   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756   -1.6338   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583    1.1790   -3.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694    0.9789   -3.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0806    0.8497   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    1.7236   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553    0.0684   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 18 17  1  0
 27 28  1  0
 28 29  1  0
 29 31  1  0
 21 22  1  0
 14 33  1  0
 12 11  1  0
 11 10  1  0
 10  6  1  0
 21 20  1  0
 22 24  1  0
 24 27  1  0
 18 20  1  0
 17 31  1  0
  2  1  2  3
  5  3  1  0
  6  7  1  6
  3  2  1  0
 31 32  1  6
  2 34  1  0
 18 19  1  6
 14 12  1  0
 24 25  1  6
 22 23  1  0
 17 16  1  0
 24 26  1  0
 31 12  1  0
 12 13  1  1
 14 15  2  0
  7  8  2  0
 15 16  1  0
 33 75  1  6
 18 27  1  0
 29 30  2  0
  7  9  1  0
 33  6  1  0
 34 35  1  0
 33 34  1  0
  3  4  1  0
 23 62  1  0
  5 40  1  0
  5 41  1  0
  3 38  1  1
 34 76  1  6
 11 45  1  0
 11 46  1  0
 10 43  1  0
 10 44  1  0
 17 53  1  1
 15 50  1  0
 16 51  1  0
 16 52  1  0
 27 69  1  1
 28 70  1  0
 28 71  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  1
 20 57  1  0
 20 58  1  0
  1 36  1  0
  1 37  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
  9 42  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
  4 39  1  0
M  END


  Mrv1652306192119123D          

 79 83  0  0  0  0            999 V2000
   -4.9587   -1.8448   -2.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -1.0597   -3.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656   -1.4084   -5.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7631   -0.8739   -5.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -0.8404   -5.5701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3624   -0.7777   -4.4383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1010   -0.1680   -5.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    0.9134   -4.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -0.9521   -6.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -2.1941   -3.9170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0768   -2.1681   -2.7321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5863   -1.3718   -1.4921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8059   -2.1203   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839    0.0147   -1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803    1.1441   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    1.2288    0.0025 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1181   -0.1420    0.6838 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8560   -0.0977    2.0916 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2797    0.4986    1.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    0.8168    3.0522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4184    0.6927    4.5235 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3425   -0.7490    5.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6987   -0.7889    6.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926   -1.7451    4.1705 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7008   -1.5980    4.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -3.1774    4.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -1.5649    2.6513 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5504   -2.5187    1.7009 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9098   -2.5471    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904   -3.6358   -0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947   -1.2094   -0.3725 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9292   -0.7955   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    0.1542   -3.2896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4573    0.2051   -3.1859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9910    0.7335   -1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2299   -1.6315   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3924   -2.7424   -3.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605   -2.4969   -5.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6246   -1.0601   -5.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -1.4424   -6.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517    0.1650   -5.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -0.4324   -6.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896   -2.8005   -4.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -2.7369   -3.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -1.7560   -3.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -3.2077   -2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -2.2392   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529   -3.1317   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442   -1.5988   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    2.1086   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    1.9018    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    1.7094   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -0.4382    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    1.3465    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    0.8983    2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -0.2244    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    0.5778    2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392    1.8687    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    1.3109    5.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    1.1125    4.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091   -1.0608    4.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602   -0.3520    6.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -2.2215    3.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -1.9160    5.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -0.5704    4.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -3.9425    4.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -3.2868    5.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325   -3.4110    4.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -1.8628    2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -2.2803    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -3.5441    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -0.4971   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.0331   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756   -1.6338   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583    1.1790   -3.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694    0.9789   -3.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0806    0.8497   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    1.7236   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553    0.0684   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 18 17  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 21 22  1  0  0  0  0
 14 33  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  6  1  0  0  0  0
 21 20  1  0  0  0  0
 22 24  1  0  0  0  0
 24 27  1  0  0  0  0
 18 20  1  0  0  0  0
 17 31  1  0  0  0  0
  2  1  2  3  0  0  0
  5  3  1  0  0  0  0
  6  7  1  6  0  0  0
  3  2  1  0  0  0  0
 31 32  1  6  0  0  0
  2 34  1  0  0  0  0
 18 19  1  6  0  0  0
 14 12  1  0  0  0  0
 24 25  1  6  0  0  0
 22 23  1  0  0  0  0
 17 16  1  0  0  0  0
 24 26  1  0  0  0  0
 31 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 15  2  0  0  0  0
  7  8  2  0  0  0  0
 15 16  1  0  0  0  0
 33 75  1  6  0  0  0
 18 27  1  0  0  0  0
 29 30  2  0  0  0  0
  7  9  1  0  0  0  0
 33  6  1  0  0  0  0
 34 35  1  0  0  0  0
 33 34  1  0  0  0  0
  3  4  1  0  0  0  0
 23 62  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  3 38  1  1  0  0  0
 34 76  1  6  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 17 53  1  1  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 27 69  1  1  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  1  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
  9 42  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
  4 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@@]4([H])[C@]3(C(=O)C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]43C([H])([H])[H])C([H])([H])[H])[C@]1([H])[C@@]([H])(C(=C([H])[H])[C@@]([H])(O[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-16-17(2)24-18-8-9-20-27(5)11-10-22(32)26(3,4)21(27)14-23(33)29(20,7)28(18,6)12-13-30(24,25(34)35)15-19(16)31/h8,17,19-22,24,31-32H,1,9-15H2,2-7H3,(H,34,35)/t17-,19+,20-,21+,22+,24+,27-,28-,29+,30-/m1/s1

> <INCHI_KEY>
OMIJIBAMJHHJGP-PCDCGFFJSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.677

> <EXACT_MASS>
484.318874517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.71419229519779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4aR,6aR,6bR,8aR,10S,12aS,12bR,14bS)-3,10-dihydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-7-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.336065170333333

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.613859429434104

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.463720890695769

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068313683725513

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
135.6842

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4aR,6aR,6bR,8aR,10S,12aS,12bR,14bS)-3,10-dihydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-7-oxo-3,4,5,6,8,8a,10,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -4.9587   -1.8448   -2.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -1.0597   -3.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656   -1.4084   -5.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7631   -0.8739   -5.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -0.8404   -5.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -0.7777   -4.4383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1010   -0.1680   -5.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    0.9134   -4.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -0.9521   -6.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -2.1941   -3.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   -2.1681   -2.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863   -1.3718   -1.4921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8059   -2.1203   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839    0.0147   -1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803    1.1441   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    1.2288    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -0.1420    0.6838 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8560   -0.0977    2.0916 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2797    0.4986    1.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    0.8168    3.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    0.6927    4.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -0.7490    5.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6987   -0.7889    6.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926   -1.7451    4.1705 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7008   -1.5980    4.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -3.1774    4.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -1.5649    2.6513 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5529   -3.1317   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442   -1.5988   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    2.1086   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    1.9018    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9023   -0.4382    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0322   -0.2244    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7091   -1.0608    4.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602   -0.3520    6.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -2.2215    3.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -1.9160    5.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -0.5704    4.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -3.9425    4.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -3.2868    5.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325   -3.4110    4.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -1.8628    2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -2.2803    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -3.5441    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -0.4971   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.0331   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756   -1.6338   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583    1.1790   -3.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694    0.9789   -3.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0806    0.8497   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    1.7236   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553    0.0684   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
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  2  1  2  3
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 17 16  1  0
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 12 13  1  1
 14 15  2  0
  7  8  2  0
 15 16  1  0
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  7  9  1  0
 33  6  1  0
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 13 47  1  0
 13 48  1  0
 13 49  1  0
  9 42  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
  4 39  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      -4.959  -1.845  -2.998  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.124  -1.060  -3.704  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.766  -1.408  -5.130  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.763  -0.874  -5.994  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.414  -0.840  -5.570  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.362  -0.778  -4.438  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.101  -0.168  -5.066  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.407   0.913  -4.818  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.458  -0.952  -6.011  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.041  -2.194  -3.917  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.077  -2.168  -2.732  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.586  -1.372  -1.492  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.806  -2.120  -0.887  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.084   0.015  -1.973  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.780   1.144  -1.299  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.046   1.229   0.003  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.118  -0.142   0.684  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.856  -0.098   2.092  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.280   0.499   1.998  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.034   0.817   3.052  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.418   0.693   4.524  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.343  -0.749   5.013  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.699  -0.789   6.393  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.193  -1.745   4.170  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.701  -1.598   4.460  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.808  -3.177   4.638  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.819  -1.565   2.651  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.550  -2.519   1.701  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.910  -2.547   0.329  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.790  -3.636  -0.238  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.595  -1.209  -0.373  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.929  -0.796  -1.050  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.880   0.154  -3.290  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.457   0.205  -3.186  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.991   0.734  -1.847  0.00  0.00           C+0
HETATM   36  H   UNK     0      -5.230  -1.632  -1.969  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.392  -2.742  -3.431  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.761  -2.497  -5.265  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.625  -1.060  -5.584  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.049  -1.442  -6.414  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.552   0.165  -5.996  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.229  -0.432  -6.321  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.590  -2.801  -4.713  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.946  -2.737  -3.631  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.866  -1.756  -3.103  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.133  -3.208  -2.462  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.612  -2.239  -1.611  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.553  -3.132  -0.559  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.244  -1.599  -0.032  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.093   2.109  -1.698  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.614   1.902   0.654  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.917   1.709  -0.190  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.902  -0.438   0.961  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.326   1.347   1.310  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.631   0.898   2.951  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.032  -0.224   1.682  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.034   0.578   2.964  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.139   1.869   2.760  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.260   1.311   5.126  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.412   1.113   4.712  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.709  -1.061   4.964  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.560  -0.352   6.502  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.304  -2.221   3.793  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.939  -1.916   5.482  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.053  -0.570   4.371  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.445  -3.942   4.183  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.915  -3.287   5.723  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.233  -3.411   4.386  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.243  -1.863   2.600  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.610  -2.280   1.580  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.500  -3.544   2.080  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.692  -0.497  -0.334  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.806   0.033  -1.754  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.376  -1.634  -1.598  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.658   1.179  -3.632  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.769   0.979  -3.907  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.081   0.850  -1.882  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.579   1.724  -1.628  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.755   0.068  -1.012  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    1    3   34                                                  
CONECT    3    5    2    4   38                                             
CONECT    4    3   39                                                       
CONECT    5    6    3   40   41                                             
CONECT    6    5   10    7   33                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   42                                                       
CONECT   10   11    6   43   44                                             
CONECT   11   12   10   45   46                                             
CONECT   12   11   14   31   13                                             
CONECT   13   12   47   48   49                                             
CONECT   14   33   12   15                                                  
CONECT   15   14   16   50                                                  
CONECT   16   17   15   51   52                                             
CONECT   17   18   31   16   53                                             
CONECT   18   17   20   19   27                                             
CONECT   19   18   54   55   56                                             
CONECT   20   21   18   57   58                                             
CONECT   21   22   20   59   60                                             
CONECT   22   21   24   23   61                                             
CONECT   23   22   62                                                       
CONECT   24   22   27   25   26                                             
CONECT   25   24   63   64   65                                             
CONECT   26   24   66   67   68                                             
CONECT   27   28   24   18   69                                             
CONECT   28   27   29   70   71                                             
CONECT   29   28   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   17   32   12                                             
CONECT   32   31   72   73   74                                             
CONECT   33   14   75    6   34                                             
CONECT   34    2   35   33   76                                             
CONECT   35   34   77   78   79                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

RDKit          3D

79 83  0  0  0  0  0  0  0  0999 V2000
   -4.9587   -1.8448   -2.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -1.0597   -3.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656   -1.4084   -5.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7631   -0.8739   -5.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -0.8404   -5.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -0.7777   -4.4383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1010   -0.1680   -5.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    0.9134   -4.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -0.9521   -6.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -2.1941   -3.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   -2.1681   -2.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863   -1.3718   -1.4921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8059   -2.1203   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839    0.0147   -1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803    1.1441   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    1.2288    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6306    0.8983    2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -0.2244    1.6820 H   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

C₃₀H₄₄O₅

Average Mass

484.6770 Da

Monoisotopic Mass

484.31887 Da

IUPAC Name

(1S,3S,4aR,6aR,6bR,8aR,10S,12aS,12bR,14bS)-3,10-dihydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-7-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(1S,3S,4aR,6aR,6bR,8aR,10S,12aS,12bR,14bS)-3,10-dihydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-7-oxo-3,4,5,6,8,8a,10,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@@]4([H])[C@]3(C(=O)C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]43C([H])([H])[H])C([H])([H])[H])[C@]1([H])[C@@]([H])(C(=C([H])[H])[C@@]([H])(O[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H44O5/c1-16-17(2)24-18-8-9-20-27(5)11-10-22(32)26(3,4)21(27)14-23(33)29(20,7)28(18,6)12-13-30(24,25(34)35)15-19(16)31/h8,17,19-22,24,31-32H,1,9-15H2,2-7H3,(H,34,35)/t17-,19+,20-,21+,22+,24+,27-,28-,29+,30-/m1/s1

InChI Key

OMIJIBAMJHHJGP-PCDCGFFJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Silybum marianum	JEOL database	Ahmed, E., et al, Magn. Reson. Chem. 45, 79 (2007)

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	4.47	ALOGPS
logP	4.34	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	135.68 m³·mol⁻¹	ChemAxon
Polarizability	54.71 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Ahmed, E., et al. (2007). Ahmed, E., et al, Magn. Reson. Chem. 45, 79 (2007). Mag. Reson. Chem..

Showing NP-Card for silymin A (NP0024949)

MOL for NP0024949 (silymin A)

3D MOL for NP0024949 (silymin A)

3D SDF for NP0024949 (silymin A)

3D-SDF for NP0024949 (silymin A)

PDB for NP0024949 (silymin A)

3D PDB for NP0024949 (silymin A)

SMILES for NP0024949 (silymin A)

INCHI for NP0024949 (silymin A)

Structure for NP0024949 (silymin A)

3D Structure for NP0024949 (silymin A)