NP-MRD: Showing NP-Card for Sterhirsutin E (NP0014262)

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Record Information

Version

2.0

Created at

2021-01-05 23:29:06 UTC

Updated at

2021-07-15 17:16:49 UTC

NP-MRD ID

NP0014262

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sterhirsutin E

Provided By

NPAtlas

Description

Sterhirsutin E is found in Stereum hirsutum. Based on a literature review very few articles have been published on 9-{8,10-dihydroxy-1,4,11-trimethyl-9-oxotricyclo[6.3.0.0²,⁶]Undec-10-ene-4-carbonyloxy}-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0²,⁶]Undec-8-ene-4-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119543D          

 74 79  0  0  0  0            999 V2000
   -4.5582   -1.4341    3.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.7350    2.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -0.5343    2.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -0.9096    4.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    0.1818    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    0.5679    1.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504   -0.2037    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -1.3355    0.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.2646    1.4490 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5538    0.5286    2.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.5297    0.5985 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1736    1.0350   -0.5055 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1789    1.9256   -1.1060 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2315    0.9132   -1.5863 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1450    0.7030   -2.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426    1.3837   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    2.5195   -1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129    0.2056   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5810    0.1114   -0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451   -0.7604   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098   -2.0958    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -0.3590   -0.7816 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4126   -1.4515   -1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236    0.1107    0.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1094   -0.7730    0.8839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4387    0.4239    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195    1.0008   -0.4807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6597   -0.0502   -1.0840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7867    0.5373   -1.8570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0400   -0.2136   -1.4404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2501    0.7120   -1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3831   -1.2925   -2.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4396   -2.4921   -2.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513   -0.9995   -3.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448   -0.8404   -0.1182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2490   -0.8204    0.0844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8326   -0.0302    1.2745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6666    1.2282    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5617   -1.5203    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -1.9003    4.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975    1.3416    2.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -0.3890    3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388    0.7143    3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    1.9132    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    2.2602    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    0.4130   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819    2.6058   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    2.4304   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    0.8355   -3.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385    0.5140    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4982   -1.9821    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312   -2.5194    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.7224   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232   -1.7700   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758   -1.1192   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941   -2.3077   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    0.7327    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322   -1.3976    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444   -1.3857    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    1.1184   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    1.9145   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390   -0.7105   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493    0.2830   -2.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8859    1.6213   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1576    0.2125   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761    1.5983   -2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4708    1.0816   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6378   -1.0242   -4.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0709   -1.9132   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886   -0.3152    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862   -1.8102    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    2.0731    1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244    1.1351    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2165    1.4366    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37  2  1  0  0  0  0
 25  9  1  0  0  0  0
 37 26  1  0  0  0  0
 24 12  1  0  0  0  0
 36 28  1  0  0  0  0
 22 14  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  6  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 15 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  1  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  6  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  1  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
M  END

     RDKit          3D

 74 79  0  0  0  0  0  0  0  0999 V2000
   -4.5582   -1.4341    3.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.7350    2.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -0.5343    2.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -0.9096    4.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    0.1818    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    0.5679    1.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504   -0.2037    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -1.3355    0.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.2646    1.4490 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5538    0.5286    2.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.5297    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    1.0350   -0.5055 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1789    1.9256   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315    0.9132   -1.5863 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1450    0.7030   -2.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426    1.3837   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    2.5195   -1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129    0.2056   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5810    0.1114   -0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451   -0.7604   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098   -2.0958    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -0.3590   -0.7816 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4126   -1.4515   -1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236    0.1107    0.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0104   -0.3890    3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3527    1.9132    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2165    1.4366    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  1
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  5 26  2  0
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 30 32  1  6
 32 33  2  0
 32 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 37  2  1  0
 25  9  1  0
 37 26  1  0
 24 12  1  0
 36 28  1  0
 22 14  1  0
  1 39  1  0
  1 40  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  6
 13 47  1  0
 13 48  1  0
 15 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  1
 25 58  1  0
 25 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  6
 29 63  1  0
 29 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 34 68  1  0
 35 69  1  0
 35 70  1  0
 36 71  1  1
 38 72  1  0
 38 73  1  0
 38 74  1  0
M  END


  Mrv1652306242119543D          

 74 79  0  0  0  0            999 V2000
   -4.5582   -1.4341    3.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.7350    2.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -0.5343    2.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -0.9096    4.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    0.1818    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    0.5679    1.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504   -0.2037    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -1.3355    0.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.2646    1.4490 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5538    0.5286    2.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.5297    0.5985 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1736    1.0350   -0.5055 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1789    1.9256   -1.1060 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2315    0.9132   -1.5863 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1450    0.7030   -2.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426    1.3837   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    2.5195   -1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129    0.2056   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5810    0.1114   -0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451   -0.7604   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098   -2.0958    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -0.3590   -0.7816 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4126   -1.4515   -1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236    0.1107    0.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1094   -0.7730    0.8839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4387    0.4239    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195    1.0008   -0.4807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6597   -0.0502   -1.0840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7867    0.5373   -1.8570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0400   -0.2136   -1.4404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2501    0.7120   -1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3831   -1.2925   -2.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4396   -2.4921   -2.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513   -0.9995   -3.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448   -0.8404   -0.1182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2490   -0.8204    0.0844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8326   -0.0302    1.2745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6666    1.2282    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5617   -1.5203    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -1.9003    4.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975    1.3416    2.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -0.3890    3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388    0.7143    3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    1.9132    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    2.2602    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    0.4130   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819    2.6058   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    2.4304   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    0.8355   -3.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385    0.5140    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4982   -1.9821    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312   -2.5194    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.7224   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232   -1.7700   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758   -1.1192   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941   -2.3077   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    0.7327    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322   -1.3976    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444   -1.3857    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    1.1184   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    1.9145   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390   -0.7105   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493    0.2830   -2.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8859    1.6213   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1576    0.2125   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761    1.5983   -2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4708    1.0816   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6378   -1.0242   -4.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0709   -1.9132   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886   -0.3152    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862   -1.8102    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    2.0731    1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244    1.1351    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2165    1.4366    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37  2  1  0  0  0  0
 25  9  1  0  0  0  0
 37 26  1  0  0  0  0
 24 12  1  0  0  0  0
 36 28  1  0  0  0  0
 22 14  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  6  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 15 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  1  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  6  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  1  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014262

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])C3=C(OC(=O)[C@]4(C([H])([H])[H])C([H])([H])[C@@]5([H])C([H])([H])[C@@]6(O[H])C(=O)C(O[H])=C(C([H])([H])[H])[C@@]6(C([H])([H])[H])[C@]5([H])C4([H])[H])C(=O)C(=C([H])[H])[C@]3(C([H])([H])[H])[C@@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O8/c1-13-20(31)22(17-7-15-8-26(3,24(34)35)11-18(15)28(13,17)5)38-25(36)27(4)9-16-10-30(37)23(33)21(32)14(2)29(30,6)19(16)12-27/h15-16,18-19,32,37H,1,7-12H2,2-6H3,(H,34,35)/t15-,16+,18+,19-,26-,27-,28+,29+,30-/m1/s1

> <INCHI_KEY>
UAQMAMISAAUZSV-UHFFFAOYSA-N

> <FORMULA>
C30H36O8

> <MOLECULAR_WEIGHT>
524.61

> <EXACT_MASS>
524.241018119

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.27675882422279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,6R)-9-[(1R,2R,4R,6S,8S)-8,10-dihydroxy-1,4,11-trimethyl-9-oxotricyclo[6.3.0.0^{2,6}]undec-10-ene-4-carbonyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.716443672333334

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.452417157578882

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.072726673685188

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8908747151080236

> <JCHEM_POLAR_SURFACE_AREA>
138.20000000000002

> <JCHEM_REFRACTIVITY>
137.7572

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,6R)-9-[(1R,2R,4R,6S,8S)-8,10-dihydroxy-1,4,11-trimethyl-9-oxotricyclo[6.3.0.0^{2,6}]undec-10-ene-4-carbonyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 79  0  0  0  0  0  0  0  0999 V2000
   -4.5582   -1.4341    3.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.7350    2.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -0.5343    2.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -0.9096    4.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    0.1818    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    0.5679    1.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504   -0.2037    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -1.3355    0.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.2646    1.4490 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5538    0.5286    2.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.5297    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    1.0350   -0.5055 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1789    1.9256   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315    0.9132   -1.5863 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1450    0.7030   -2.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426    1.3837   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    2.5195   -1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129    0.2056   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5810    0.1114   -0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451   -0.7604   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098   -2.0958    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -0.3590   -0.7816 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4126   -1.4515   -1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236    0.1107    0.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1094   -0.7730    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    0.4239    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195    1.0008   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -0.0502   -1.0840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7867    0.5373   -1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0400   -0.2136   -1.4404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2501    0.7120   -1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3831   -1.2925   -2.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4396   -2.4921   -2.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513   -0.9995   -3.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448   -0.8404   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490   -0.8204    0.0844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8326   -0.0302    1.2745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6666    1.2282    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5617   -1.5203    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -1.9003    4.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975    1.3416    2.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -0.3890    3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388    0.7143    3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    1.9132    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    2.2602    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    0.4130   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819    2.6058   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    2.4304   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    0.8355   -3.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8312   -2.5194    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6444   -1.3857    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    1.1184   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    1.9145   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390   -0.7105   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493    0.2830   -2.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8859    1.6213   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1576    0.2125   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761    1.5983   -2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6378   -1.0242   -4.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0709   -1.9132   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886   -0.3152    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862   -1.8102    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3244    1.1351    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2165    1.4366    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
  9 11  1  0
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 12 13  1  0
 13 14  1  0
 14 15  1  6
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 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
  5 26  2  0
 26 27  1  0
 27 28  1  0
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 29 30  1  0
 30 31  1  0
 30 32  1  6
 32 33  2  0
 32 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 37  2  1  0
 25  9  1  0
 37 26  1  0
 24 12  1  0
 36 28  1  0
 22 14  1  0
  1 39  1  0
  1 40  1  0
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 12 46  1  6
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 34 68  1  0
 35 69  1  0
 35 70  1  0
 36 71  1  1
 38 72  1  0
 38 73  1  0
 38 74  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.558  -1.434   3.196  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.663  -0.735   2.532  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.285  -0.534   2.954  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.753  -0.910   4.056  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.614   0.182   1.879  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.268   0.568   1.885  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.750  -0.204   1.411  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.506  -1.335   0.932  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.143   0.265   1.449  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.554   0.529   2.877  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.336   1.530   0.599  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.174   1.035  -0.505  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.179   1.926  -1.106  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.231   0.913  -1.586  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.145   0.703  -2.946  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.543   1.384  -1.133  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.050   2.519  -1.177  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.213   0.206  -0.575  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.581   0.111  -0.284  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.345  -0.760  -0.383  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.710  -2.096   0.175  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.985  -0.359  -0.782  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.413  -1.452  -1.645  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.124   0.111   0.293  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.109  -0.773   0.884  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.439   0.424   0.888  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.720   1.001  -0.481  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.660  -0.050  -1.084  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.787   0.537  -1.857  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.040  -0.214  -1.440  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.250   0.712  -1.396  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.383  -1.293  -2.410  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.440  -2.492  -2.057  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.651  -1.000  -3.737  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.745  -0.840  -0.118  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.249  -0.820   0.084  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.833  -0.030   1.274  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.667   1.228   1.454  0.00  0.00           C+0
HETATM   39  H   UNK     0      -5.562  -1.520   2.789  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.270  -1.900   4.124  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.297   1.342   2.966  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.010  -0.389   3.272  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.639   0.714   3.480  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.353   1.913   0.257  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.883   2.260   1.218  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.605   0.413  -1.219  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.582   2.606  -0.357  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.807   2.430  -2.023  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.055   0.836  -3.322  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.938   0.514   0.578  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.498  -1.982   0.954  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.831  -2.519   0.666  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.079  -2.722  -0.662  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.223  -1.770  -2.345  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.576  -1.119  -2.277  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.194  -2.308  -1.006  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.690   0.733   1.002  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.532  -1.398   1.717  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.644  -1.386   0.105  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.793   1.118  -1.040  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.309   1.915  -0.310  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.039  -0.711  -1.721  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.649   0.283  -2.950  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.886   1.621  -1.824  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.158   0.213  -1.795  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.076   1.598  -2.070  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.471   1.082  -0.395  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.638  -1.024  -4.026  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.071  -1.913  -0.066  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.289  -0.315   0.691  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.786  -1.810   0.100  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.986   2.073   1.665  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.324   1.135   2.349  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.216   1.437   0.538  0.00  0.00           H+0
CONECT    1    2   39   40                                                  
CONECT    2    1    3   37                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   25                                             
CONECT   10    9   41   42   43                                             
CONECT   11    9   12   44   45                                             
CONECT   12   11   13   24   46                                             
CONECT   13   12   14   47   48                                             
CONECT   14   13   15   16   22                                             
CONECT   15   14   49                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   50                                                       
CONECT   20   18   21   22                                                  
CONECT   21   20   51   52   53                                             
CONECT   22   20   23   24   14                                             
CONECT   23   22   54   55   56                                             
CONECT   24   22   25   12   57                                             
CONECT   25   24    9   58   59                                             
CONECT   26    5   27   37                                                  
CONECT   27   26   28   60   61                                             
CONECT   28   27   29   36   62                                             
CONECT   29   28   30   63   64                                             
CONECT   30   29   31   32   35                                             
CONECT   31   30   65   66   67                                             
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   68                                                       
CONECT   35   30   36   69   70                                             
CONECT   36   35   37   28   71                                             
CONECT   37   36   38    2   26                                             
CONECT   38   37   72   73   74                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   15                                                            
CONECT   50   19                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   34                                                            
CONECT   69   35                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   38                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  158    0
END

RDKit          3D

74 79  0  0  0  0  0  0  0  0999 V2000
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    2.3356    1.5297    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9385    0.5140    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4982   -1.9821    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312   -2.5194    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.7224   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232   -1.7700   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758   -1.1192   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941   -2.3077   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    0.7327    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322   -1.3976    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444   -1.3857    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    1.1184   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    1.9145   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390   -0.7105   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493    0.2830   -2.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8859    1.6213   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1576    0.2125   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761    1.5983   -2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4708    1.0816   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6378   -1.0242   -4.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0709   -1.9132   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886   -0.3152    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862   -1.8102    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    2.0731    1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244    1.1351    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2165    1.4366    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
  5 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  6
 32 33  2  0
 32 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 37  2  1  0
 25  9  1  0
 37 26  1  0
 24 12  1  0
 36 28  1  0
 22 14  1  0
  1 39  1  0
  1 40  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  6
 13 47  1  0
 13 48  1  0
 15 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  1
 25 58  1  0
 25 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  6
 29 63  1  0
 29 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 34 68  1  0
 35 69  1  0
 35 70  1  0
 36 71  1  1
 38 72  1  0
 38 73  1  0
 38 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
9-{8,10-dihydroxy-1,4,11-trimethyl-9-oxotricyclo[6.3.0.0,]undec-10-ene-4-carbonyloxy}-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0,]undec-8-ene-4-carboxylate	Generator

Chemical Formula

C₃₀H₃₆O₈

Average Mass

524.6100 Da

Monoisotopic Mass

524.24102 Da

IUPAC Name

(1R,2S,4R,6R)-9-[(1R,2R,4R,6S,8S)-8,10-dihydroxy-1,4,11-trimethyl-9-oxotricyclo[6.3.0.0^{2,6}]undec-10-ene-4-carbonyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=C(O)C(=O)C2(O)CC3CC(C)(CC3C12C)C(=O)OC1=C2CC3CC(C)(CC3C2(C)C(=C)C1=O)C(O)=O

InChI Identifier

InChI=1S/C30H36O8/c1-13-20(31)22(17-7-15-8-26(3,24(34)35)11-18(15)28(13,17)5)38-25(36)27(4)9-16-10-30(37)23(33)21(32)14(2)29(30,6)19(16)12-27/h15-16,18-19,32,37H,1,7-12H2,2-6H3,(H,34,35)

InChI Key

UAQMAMISAAUZSV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stereum hirsutum	NPAtlas	26068271

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	3	ALOGPS
logP	3.72	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	137.76 m³·mol⁻¹	ChemAxon
Polarizability	56.28 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001521

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444619

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583517

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sterhirsutin E (NP0014262)

MOL for NP0014262 (Sterhirsutin E)

3D MOL for NP0014262 (Sterhirsutin E)

3D SDF for NP0014262 (Sterhirsutin E)

3D-SDF for NP0014262 (Sterhirsutin E)

PDB for NP0014262 (Sterhirsutin E)

3D PDB for NP0014262 (Sterhirsutin E)

SMILES for NP0014262 (Sterhirsutin E)

INCHI for NP0014262 (Sterhirsutin E)

Structure for NP0014262 (Sterhirsutin E)

3D Structure for NP0014262 (Sterhirsutin E)