NP-MRD: Showing NP-Card for Polyporoid A (NP0007719)

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Record Information

Version

2.0

Created at

2020-12-09 04:31:25 UTC

Updated at

2021-07-15 16:58:21 UTC

NP-MRD ID

NP0007719

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polyporoid A

Provided By

NPAtlas

Description

Polyporoid A is found in Polyporus umbellatus. Polyporoid A was first documented in 2008 (PMID: 18439824). Based on a literature review very few articles have been published on (2S,4S,6S,7R,8R,9R,12R,13R,15S,16R,18R)-2,7,15,16-tetrahydroxy-6-[(1S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icos-1(20)-en-19-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307012119523D          

 79 83  0  0  0  0            999 V2000
    6.3427    2.4557   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064    1.4873   -0.8234 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9876    1.3504    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    0.1536   -1.5189 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8625   -0.3848   -1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039   -0.8745   -0.7696 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6889   -2.0428   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -0.4450   -0.6913 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8948    0.6217    0.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    0.4814    0.6972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5260    1.0813   -0.0635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5458    0.3889    0.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4606    0.6506    2.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135    0.4796    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.0919   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    1.1041   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    1.9668   -2.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796    0.0213   -0.6969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0465    0.2122   -0.9223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6332    1.3671   -0.1846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8548    1.0411    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7096    2.0929    0.7293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5458    2.6885    1.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    1.2944    1.4450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2742   -0.0047    0.7704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0918   -1.0882    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -0.2321    1.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4382   -1.6782    1.2577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9519   -1.8263    1.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1383   -1.0819    0.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5862   -1.5417   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954   -0.9973    0.6794 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2523   -1.5782   -0.2607 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0427   -2.6785    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -2.1454   -1.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    2.3572   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892    3.4776   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267    2.2989   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    1.9078   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403    2.0661    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3770    0.3439    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    1.5571    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    0.3374   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770    0.3842   -2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3194   -0.5989   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -1.2860   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942   -1.0992    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370   -1.6964   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -0.1145   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    0.8881    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    0.7479   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    2.1869    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    1.6496    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    1.5857   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114   -0.9728   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419    0.2522   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5584   -0.7086   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9538    2.1104   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0612    0.0755    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2735    3.0059    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    3.3012    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156    1.0924    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    1.9571    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1652   -0.8185    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879   -2.0724    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7432   -1.2207    2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659    0.2331    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979   -2.0240    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -2.3301    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -2.9093    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -1.4125    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768   -2.6348   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -1.3770   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -0.9717   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -1.3621    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178   -3.4402   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -3.2038    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669   -2.2781    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -2.7162   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 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  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 33  8  1  0  0  0  0
 32 10  1  0  0  0  0
 30 12  1  0  0  0  0
 27 14  1  0  0  0  0
 25 18  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  1  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  6  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  1  0  0  0
  7 48  1  0  0  0  0
  8 49  1  6  0  0  0
 10 50  1  1  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 13 53  1  0  0  0  0
 15 54  1  0  0  0  0
 18 55  1  6  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  6  0  0  0
 21 59  1  0  0  0  0
 22 60  1  6  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  1  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  1  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  0  0  0  0
M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
    6.3427    2.4557   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064    1.4873   -0.8234 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9876    1.3504    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    0.1536   -1.5189 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8625   -0.3848   -1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039   -0.8745   -0.7696 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6889   -2.0428   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -0.4450   -0.6913 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8948    0.6217    0.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    0.4814    0.6972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5260    1.0813   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    0.3889    0.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4606    0.6506    2.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135    0.4796    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.0919   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    1.1041   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    1.9668   -2.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796    0.0213   -0.6969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0465    0.2122   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6332    1.3671   -0.1846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8548    1.0411    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7096    2.0929    0.7293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5458    2.6885    1.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    1.2944    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742   -0.0047    0.7704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0918   -1.0882    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -0.2321    1.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4382   -1.6782    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -1.8263    1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -1.0819    0.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5862   -1.5417   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954   -0.9973    0.6794 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2523   -1.5782   -0.2607 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0427   -2.6785    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -2.1454   -1.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    2.3572   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892    3.4776   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267    2.2989   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    1.9078   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403    2.0661    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3770    0.3439    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    1.5571    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    0.3374   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770    0.3842   -2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3194   -0.5989   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -1.2860   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942   -1.0992    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370   -1.6964   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -0.1145   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    0.8881    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    0.7479   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    2.1869    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    1.6496    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    1.5857   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114   -0.9728   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419    0.2522   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5584   -0.7086   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9538    2.1104   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0612    0.0755    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2735    3.0059    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    3.3012    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156    1.0924    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    1.9571    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1652   -0.8185    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879   -2.0724    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7432   -1.2207    2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659    0.2331    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979   -2.0240    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -2.3301    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -2.9093    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -1.4125    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768   -2.6348   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -1.3770   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -0.9717   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -1.3621    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178   -3.4402   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -3.2038    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669   -2.2781    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -2.7162   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  6
 33  8  1  0
 32 10  1  0
 30 12  1  0
 27 14  1  0
 25 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  6
  5 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  1
  7 48  1  0
  8 49  1  6
 10 50  1  1
 11 51  1  0
 11 52  1  0
 13 53  1  0
 15 54  1  0
 18 55  1  6
 19 56  1  0
 19 57  1  0
 20 58  1  6
 21 59  1  0
 22 60  1  6
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  1
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  1
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
M  END

  Mrv1652307012119523D          

 79 83  0  0  0  0            999 V2000
    6.3427    2.4557   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064    1.4873   -0.8234 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9876    1.3504    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    0.1536   -1.5189 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8625   -0.3848   -1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039   -0.8745   -0.7696 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6889   -2.0428   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -0.4450   -0.6913 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8948    0.6217    0.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    0.4814    0.6972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5260    1.0813   -0.0635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5458    0.3889    0.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4606    0.6506    2.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135    0.4796    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.0919   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    1.1041   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    1.9668   -2.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796    0.0213   -0.6969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0465    0.2122   -0.9223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6332    1.3671   -0.1846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8548    1.0411    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7096    2.0929    0.7293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5458    2.6885    1.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    1.2944    1.4450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2742   -0.0047    0.7704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0918   -1.0882    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -0.2321    1.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4382   -1.6782    1.2577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9519   -1.8263    1.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1383   -1.0819    0.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5862   -1.5417   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954   -0.9973    0.6794 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2523   -1.5782   -0.2607 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0427   -2.6785    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -2.1454   -1.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    2.3572   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892    3.4776   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267    2.2989   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    1.9078   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403    2.0661    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3770    0.3439    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    1.5571    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    0.3374   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770    0.3842   -2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3194   -0.5989   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -1.2860   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942   -1.0992    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370   -1.6964   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -0.1145   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    0.8881    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    0.7479   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    2.1869    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    1.6496    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    1.5857   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114   -0.9728   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419    0.2522   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5584   -0.7086   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9538    2.1104   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0612    0.0755    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2735    3.0059    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    3.3012    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156    1.0924    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    1.9571    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1652   -0.8185    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879   -2.0724    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7432   -1.2207    2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659    0.2331    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979   -2.0240    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -2.3301    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -2.9093    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -1.4125    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768   -2.6348   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -1.3770   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -0.9717   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -1.3621    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178   -3.4402   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -3.2038    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669   -2.2781    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -2.7162   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 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  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 33  8  1  0  0  0  0
 32 10  1  0  0  0  0
 30 12  1  0  0  0  0
 27 14  1  0  0  0  0
 25 18  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  1  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  6  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  1  0  0  0
  7 48  1  0  0  0  0
  8 49  1  6  0  0  0
 10 50  1  1  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 13 53  1  0  0  0  0
 15 54  1  0  0  0  0
 18 55  1  6  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  6  0  0  0
 21 59  1  0  0  0  0
 22 60  1  6  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  1  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  1  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007719

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O7/c1-13(2)14(3)22(32)24-27(6,33)23-21(35-24)12-28(34)16-9-18(29)17-10-19(30)20(31)11-25(17,4)15(16)7-8-26(23,28)5/h9,13-15,17,19-24,30-34H,7-8,10-12H2,1-6H3/t14-,15+,17+,19-,20+,21+,22+,23+,24+,25-,26-,27-,28-/m1/s1

> <INCHI_KEY>
WLJSJUHWAWNUMY-TWQLGMOSSA-N

> <FORMULA>
C28H44O7

> <MOLECULAR_WEIGHT>
492.653

> <EXACT_MASS>
492.308703757

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.95755609840262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,6S,7R,8R,9R,12R,13R,15S,16R,18R)-2,7,15,16-tetrahydroxy-6-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(20)-en-19-one

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.1147938753333344

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.606120248778733

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.1560886078898

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15328844332413

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
130.8898

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,6S,7R,8R,9R,12R,13R,15S,16R,18R)-2,7,15,16-tetrahydroxy-6-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(20)-en-19-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
    6.3427    2.4557   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064    1.4873   -0.8234 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9876    1.3504    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    0.1536   -1.5189 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8625   -0.3848   -1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039   -0.8745   -0.7696 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6889   -2.0428   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -0.4450   -0.6913 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8948    0.6217    0.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    0.4814    0.6972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5260    1.0813   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    0.3889    0.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4606    0.6506    2.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135    0.4796    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.0919   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    1.1041   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    1.9668   -2.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796    0.0213   -0.6969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0465    0.2122   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6332    1.3671   -0.1846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8548    1.0411    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7096    2.0929    0.7293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5458    2.6885    1.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    1.2944    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742   -0.0047    0.7704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0918   -1.0882    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -0.2321    1.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4382   -1.6782    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -1.8263    1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -1.0819    0.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5862   -1.5417   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954   -0.9973    0.6794 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2523   -1.5782   -0.2607 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0427   -2.6785    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -2.1454   -1.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    2.3572   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892    3.4776   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267    2.2989   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    1.9078   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403    2.0661    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3770    0.3439    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    1.5571    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    0.3374   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770    0.3842   -2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3194   -0.5989   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -1.2860   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942   -1.0992    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370   -1.6964   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -0.1145   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    0.8881    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    0.7479   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    2.1869    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    1.6496    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    1.5857   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114   -0.9728   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419    0.2522   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5584   -0.7086   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9538    2.1104   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0612    0.0755    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2735    3.0059    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    3.3012    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156    1.0924    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    1.9571    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1652   -0.8185    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879   -2.0724    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7432   -1.2207    2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659    0.2331    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979   -2.0240    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -2.3301    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -2.9093    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -1.4125    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768   -2.6348   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -1.3770   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -0.9717   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -1.3621    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178   -3.4402   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -3.2038    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669   -2.2781    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -2.7162   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  6
 33  8  1  0
 32 10  1  0
 30 12  1  0
 27 14  1  0
 25 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  6
  5 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  1
  7 48  1  0
  8 49  1  6
 10 50  1  1
 11 51  1  0
 11 52  1  0
 13 53  1  0
 15 54  1  0
 18 55  1  6
 19 56  1  0
 19 57  1  0
 20 58  1  6
 21 59  1  0
 22 60  1  6
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  1
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  1
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       6.343   2.456  -1.654  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.506   1.487  -0.823  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.988   1.350   0.581  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.435   0.154  -1.519  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.862  -0.385  -1.695  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.604  -0.875  -0.770  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.689  -2.043  -1.603  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.180  -0.445  -0.691  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.895   0.622   0.101  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.697   0.481   0.697  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.526   1.081  -0.064  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.546   0.389   0.644  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.461   0.651   2.010  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.914   0.480   0.161  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.316   1.092  -0.928  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.751   1.104  -1.306  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.213   1.967  -2.079  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.580   0.021  -0.697  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.046   0.212  -0.922  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.633   1.367  -0.185  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.855   1.041   0.451  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.710   2.093   0.729  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.546   2.688   1.712  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.697   1.294   1.445  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.274  -0.005   0.770  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.092  -1.088   1.481  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.852  -0.232   1.075  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.438  -1.678   1.258  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.952  -1.826   1.438  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.138  -1.082   0.414  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.586  -1.542  -0.938  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.295  -0.997   0.679  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.252  -1.578  -0.261  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.043  -2.679   0.457  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.765  -2.145  -1.405  0.00  0.00           O+0
HETATM   36  H   UNK     0       6.019   2.357  -2.708  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.089   3.478  -1.270  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.427   2.299  -1.506  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.458   1.908  -0.803  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.840   2.066   0.768  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.377   0.344   0.817  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.170   1.557   1.324  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.035   0.337  -2.542  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.477   0.384  -2.206  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.319  -0.599  -0.723  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.868  -1.286  -2.318  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.094  -1.099   0.172  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.537  -1.696  -2.518  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.912  -0.115  -1.744  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.648   0.888   1.742  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.663   0.748  -1.126  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.524   2.187   0.013  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.455   1.650   2.112  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.582   1.586  -1.540  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.311  -0.973  -1.119  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.242   0.252  -2.034  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.558  -0.709  -0.581  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.954   2.110  -0.976  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.061   0.076   0.363  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.274   3.006   0.219  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.958   3.301   2.253  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.016   1.092   2.510  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.790   1.957   1.582  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.165  -0.819   1.550  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.988  -2.072   0.981  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.743  -1.221   2.525  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.666   0.233   2.096  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.898  -2.024   2.208  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.862  -2.330   0.467  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.730  -2.909   1.463  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.702  -1.413   2.448  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.477  -2.635  -0.999  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.708  -1.377  -0.955  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.209  -0.972  -1.783  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.500  -1.362   1.733  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.418  -3.440  -0.232  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.263  -3.204   1.086  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.767  -2.278   1.169  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.462  -2.716  -1.812  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    4   39                                             
CONECT    3    2   40   41   42                                             
CONECT    4    2    5    6   43                                             
CONECT    5    4   44   45   46                                             
CONECT    6    4    7    8   47                                             
CONECT    7    6   48                                                       
CONECT    8    6    9   33   49                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   32   50                                             
CONECT   11   10   12   51   52                                             
CONECT   12   11   13   14   30                                             
CONECT   13   12   53                                                       
CONECT   14   12   15   27                                                  
CONECT   15   14   16   54                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   25   55                                             
CONECT   19   18   20   56   57                                             
CONECT   20   19   21   22   58                                             
CONECT   21   20   59                                                       
CONECT   22   20   23   24   60                                             
CONECT   23   22   61                                                       
CONECT   24   22   25   62   63                                             
CONECT   25   24   26   27   18                                             
CONECT   26   25   64   65   66                                             
CONECT   27   25   28   14   67                                             
CONECT   28   27   29   68   69                                             
CONECT   29   28   30   70   71                                             
CONECT   30   29   31   32   12                                             
CONECT   31   30   72   73   74                                             
CONECT   32   30   33   10   75                                             
CONECT   33   32   34   35    8                                             
CONECT   34   33   76   77   78                                             
CONECT   35   33   79                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
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
    6.3427    2.4557   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064    1.4873   -0.8234 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9876    1.3504    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    0.1536   -1.5189 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8625   -0.3848   -1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039   -0.8745   -0.7696 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6889   -2.0428   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -0.4450   -0.6913 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8948    0.6217    0.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    0.4814    0.6972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5260    1.0813   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    0.3889    0.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4606    0.6506    2.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135    0.4796    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.0919   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    1.1041   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    1.9668   -2.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796    0.0213   -0.6969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0465    0.2122   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6332    1.3671   -0.1846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8548    1.0411    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7096    2.0929    0.7293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5458    2.6885    1.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    1.2944    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742   -0.0047    0.7704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0918   -1.0882    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -0.2321    1.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4382   -1.6782    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -1.8263    1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -1.0819    0.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5862   -1.5417   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954   -0.9973    0.6794 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2523   -1.5782   -0.2607 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0427   -2.6785    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -2.1454   -1.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    2.3572   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892    3.4776   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267    2.2989   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    1.9078   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403    2.0661    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3770    0.3439    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    1.5571    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    0.3374   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770    0.3842   -2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3194   -0.5989   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -1.2860   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942   -1.0992    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370   -1.6964   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -0.1145   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    0.8881    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    0.7479   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    2.1869    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    1.6496    2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    1.5857   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114   -0.9728   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419    0.2522   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5584   -0.7086   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9538    2.1104   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0612    0.0755    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2735    3.0059    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    3.3012    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156    1.0924    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    1.9571    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1652   -0.8185    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879   -2.0724    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7432   -1.2207    2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659    0.2331    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979   -2.0240    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -2.3301    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -2.9093    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -1.4125    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768   -2.6348   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -1.3770   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -0.9717   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -1.3621    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178   -3.4402   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -3.2038    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669   -2.2781    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -2.7162   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 12 13  1  1
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 15 16  1  0
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 25 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  6
  5 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  1
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  8 49  1  6
 10 50  1  1
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 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O₇

Average Mass

492.6530 Da

Monoisotopic Mass

492.30870 Da

IUPAC Name

(2S,4S,6S,7R,8R,9R,12R,13R,15S,16R,18R)-2,7,15,16-tetrahydroxy-6-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(20)-en-19-one

Traditional Name

(2S,4S,6S,7R,8R,9R,12R,13R,15S,16R,18R)-2,7,15,16-tetrahydroxy-6-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(20)-en-19-one

CAS Registry Number

Not Available

SMILES

CC(C)C(C)[C@H](O)[C@@H]1O[C@H]2C[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@]1(C)O

InChI Identifier

InChI=1S/C28H44O7/c1-13(2)14(3)22(32)24-27(6,33)23-21(35-24)12-28(34)16-9-18(29)17-10-19(30)20(31)11-25(17,4)15(16)7-8-26(23,28)5/h9,13-15,17,19-24,30-34H,7-8,10-12H2,1-6H3/t14?,15-,17-,19+,20-,21-,22-,23-,24-,25+,26+,27+,28+/m0/s1

InChI Key

WLJSJUHWAWNUMY-TWQLGMOSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Polyporus umbellatus	NPAtlas	18439824

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	1.17	ALOGPS
logP	1.11	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.16	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	130.89 m³·mol⁻¹	ChemAxon
Polarizability	54.96 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

NPAtlas ID

NPA004072

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23316773

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44450022

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sun Y, Yasukawa K: New anti-inflammatory ergostane-type ecdysteroids from the sclerotium of Polyporus umbellatus. Bioorg Med Chem Lett. 2008 Jun 1;18(11):3417-20. doi: 10.1016/j.bmcl.2008.04.008. Epub 2008 Apr 7. [PubMed:18439824 ]

Showing NP-Card for Polyporoid A (NP0007719)

MOL for NP0007719 (Polyporoid A)

3D MOL for NP0007719 (Polyporoid A)

3D SDF for NP0007719 (Polyporoid A)

3D-SDF for NP0007719 (Polyporoid A)

PDB for NP0007719 (Polyporoid A)

3D PDB for NP0007719 (Polyporoid A)

SMILES for NP0007719 (Polyporoid A)

INCHI for NP0007719 (Polyporoid A)

Structure for NP0007719 (Polyporoid A)

3D Structure for NP0007719 (Polyporoid A)