NP-MRD: Showing NP-Card for Codonolaside I (NP0084847)

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Record Information

Version

2.0

Created at

2022-04-29 05:28:38 UTC

Updated at

2022-04-29 05:28:38 UTC

NP-MRD ID

NP0084847

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Codonolaside I

Description

Codonolaside I is found in Codonopsis lanceolata . Based on a literature review very few articles have been published on methyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S)-3-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207282D          

 87 96  0  0  1  0            999 V2000
   -6.8724    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599    2.9388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6349    2.9388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2224    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    2.2243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3974    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349    1.5099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2224    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349    0.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2224   -0.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3974   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2224   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9849   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0974   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0974   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5986   -3.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9651   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3776   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -4.2059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2026   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -5.6349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8526   -6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -4.9204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6776   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -4.2059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8526   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0901   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151   -4.2059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3276   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276   -3.4914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1526   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1526   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3901   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8026   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6276   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3901   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8026   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3276   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6776   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -4.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1401   -1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3349   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724   -0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6974   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1099   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9349   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1099    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599    0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8724    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599    1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 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
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  6  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  1  0  0  0
 51 50  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 51 58  1  0  0  0  0
 58 59  1  1  0  0  0
 49 60  1  0  0  0  0
 60 61  1  6  0  0  0
 60 62  1  0  0  0  0
 45 62  1  0  0  0  0
 62 63  1  6  0  0  0
 34 64  2  0  0  0  0
 33 65  1  0  0  0  0
 27 65  1  0  0  0  0
 65 66  1  1  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  0  0  0  0
 71 72  1  0  0  0  0
 33 72  1  0  0  0  0
 18 73  1  6  0  0  0
 18 74  1  0  0  0  0
 23 74  1  0  0  0  0
 74 75  1  1  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
 14 77  1  0  0  0  0
 12 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  6  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 80 83  2  0  0  0  0
 79 84  1  0  0  0  0
  9 84  1  0  0  0  0
 84 85  1  1  0  0  0
  7 86  1  0  0  0  0
 86 87  1  0  0  0  0
  2 87  1  0  0  0  0
M  END

     RDKit          3D

176185  0  0  0  0  0  0  0  0999 V2000
  -10.4096    2.3701   -5.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6592    1.3808   -4.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6233    0.6224   -3.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4458    0.8076   -4.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0935   -0.3968   -2.7361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1003   -1.1117   -2.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6324   -0.7475   -0.9465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6017    0.1611   -1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3586   -0.2956   -0.7198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4573   -0.5554   -1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -0.4649   -1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751    0.8177   -0.9127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7503    1.9024   -1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629    0.8001    0.3377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9644    1.9260    1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    1.6826    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    1.6693    0.4207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6320    3.0819   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397    0.6158   -0.4519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2235    0.1551   -1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -0.3549   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    0.1816    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747   -0.4076    0.9145 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5240   -1.1031    2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -0.9989    3.1803 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1579   -2.4052    3.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864   -0.4095    4.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -0.2643    2.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.9662    1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158    0.6832    0.7849 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7898    0.2053   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    0.9008   -1.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -1.0073   -0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327   -1.4890   -0.9086 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8875   -2.6527   -1.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313   -3.3844   -2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871   -4.0986   -1.2594 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3929   -5.4170   -1.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7175   -3.3975    0.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6268   -3.8914    0.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6329   -1.8922   -0.1030 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8453   -1.4515   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622   -0.6663    0.2612 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7499   -1.2822    0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6684   -0.2798    1.0702 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7428   -0.9499    1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2542    0.2719   -0.2095 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1757    1.2804    0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4653    0.9800   -0.3673 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3933    0.9488    0.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6775    1.3187    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9976    0.6489   -1.0491 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6588   -0.6877   -0.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1519    1.3227   -2.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9337    2.3386   -2.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9466    1.9450   -1.4312 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9289    2.1094   -2.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292207282D          

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    1.7901   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3349   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4599   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724   -0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6974   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4599    1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084847

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)C(=O)OC)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C58H92O26/c1-23-42(80-47-37(67)33(63)26(59)20-75-47)36(66)39(69)49(78-23)83-45-35(65)28(61)22-77-51(45)84-52(73)58-17-16-53(2,3)18-25(58)24-10-11-30-55(6)14-13-32(54(4,5)29(55)12-15-56(30,7)57(24,8)19-31(58)62)79-50-41(71)43(40(70)44(82-50)46(72)74-9)81-48-38(68)34(64)27(60)21-76-48/h10,23,25-45,47-51,59-71H,11-22H2,1-9H3/t23-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45+,47-,48-,49+,50+,51-,55-,56+,57+,58+/m0/s1

> <INCHI_KEY>
WCHCZBDLRYPTBB-OWTVSNKCSA-N

> <FORMULA>
C58H92O26

> <MOLECULAR_WEIGHT>
1205.348

> <EXACT_MASS>
1204.587683082

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
126.02644184151657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S)-3-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
-0.5833049229999998

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.066799794395749

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.666108645740524

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672686772296821

> <JCHEM_POLAR_SURFACE_AREA>
398.66

> <JCHEM_REFRACTIVITY>
282.4297

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S)-3-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0     -12.828   6.819   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -12.058   5.486   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.518   5.486   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.748   6.819   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.748   4.152   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.208   4.152   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -10.518   2.818   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.748   1.485   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -10.518   0.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.748  -1.183   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.208  -1.183   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -10.518  -2.516   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -9.748  -3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.208  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.438  -5.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.171  -6.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.886  -5.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.898  -5.184   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.128  -6.517   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.588  -6.517   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.818  -5.184   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.588  -3.850   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      -2.048  -3.850   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0      -2.818  -2.516   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.278  -2.516   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.508  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.278  -5.184   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.117  -6.715   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.508  -6.517   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.032  -6.517   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.802  -7.851   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.802  -5.184   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.572  -6.517   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.112  -6.517   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.882  -7.851   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.112  -9.185   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.882 -10.518   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.422 -10.518   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.192 -11.852   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.192  -9.185   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.732  -9.185   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.422  -7.851   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.192  -6.517   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.732  -6.517   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.502  -7.851   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.042  -7.851   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.812  -9.185   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.812  -6.517   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.352  -6.517   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.122  -5.184   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      13.352  -3.850   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      14.122  -2.516   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.662  -2.516   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      16.432  -1.183   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      16.432  -3.850   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      17.972  -3.850   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      15.662  -5.184   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      16.432  -6.517   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      11.042  -5.184   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      11.812  -3.850   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       9.502  -5.184   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       8.732  -3.850   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       2.733  -8.049   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       1.032  -3.850   0.000  0.00  0.00           C+0
HETATM   66  H   UNK     0       0.262  -2.516   0.000  0.00  0.00           H+0
HETATM   67  C   UNK     0       1.802  -2.516   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.342  -2.516   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       3.074  -1.000   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.789  -1.990   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.112  -3.850   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       3.342  -5.184   0.000  0.00  0.00           C+0
HETATM   73  H   UNK     0      -4.358  -5.184   0.000  0.00  0.00           H+0
HETATM   74  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -4.358  -2.516   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -5.898  -2.516   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -7.438  -2.516   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0     -12.058  -2.516   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0     -12.828  -1.183   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -14.368  -1.183   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0     -15.138  -2.516   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0     -16.678  -2.516   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0     -15.138   0.151   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0     -12.058   0.151   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0     -12.828   1.485   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0     -12.058   2.818   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0     -12.828   4.152   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   87                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   86                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   84                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   78                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   77                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   73   74                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   28                                             
CONECT   22   21                                                            
CONECT   23   21   24   25   74                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   65                                                  
CONECT   28   27   21   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   65   72                                             
CONECT   34   33   35   64                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   36   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   62                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   60                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   58                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   51   59                                                  
CONECT   59   58                                                            
CONECT   60   49   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   45   63                                                  
CONECT   63   62                                                            
CONECT   64   34                                                            
CONECT   65   33   27   66   67                                             
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69   70   71                                             
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   68   72                                                       
CONECT   72   71   33                                                       
CONECT   73   18                                                            
CONECT   74   18   23   75   76                                             
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   14                                                       
CONECT   78   12   79                                                       
CONECT   79   78   80   84                                                  
CONECT   80   79   81   83                                                  
CONECT   81   80   82                                                       
CONECT   82   81                                                            
CONECT   83   80                                                            
CONECT   84   79    9   85                                                  
CONECT   85   84                                                            
CONECT   86    7   87                                                       
CONECT   87   86    2                                                       
MASTER        0    0    0    0    0    0    0    0   87    0  192    0
END

View in JSmol

Synonyms

Value

Source

Methyl (2S,3S,4S,5R,6R)-6-{[(3S,4ar,6ar,6BS,8R,8ar,12as,14ar,14BR)-8a-({[(2S,3R,4S,5S)-3-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

Generator

Chemical Formula

C₅₈H₉₂O₂₆

Average Mass

1205.3480 Da

Monoisotopic Mass

1204.58768 Da

IUPAC Name

methyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S)-3-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate

Traditional Name

methyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S)-3-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)C(=O)OC)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C58H92O26/c1-23-42(80-47-37(67)33(63)26(59)20-75-47)36(66)39(69)49(78-23)83-45-35(65)28(61)22-77-51(45)84-52(73)58-17-16-53(2,3)18-25(58)24-10-11-30-55(6)14-13-32(54(4,5)29(55)12-15-56(30,7)57(24,8)19-31(58)62)79-50-41(71)43(40(70)44(82-50)46(72)74-9)81-48-38(68)34(64)27(60)21-76-48/h10,23,25-45,47-51,59-71H,11-22H2,1-9H3/t23-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45+,47-,48-,49+,50+,51-,55-,56+,57+,58+/m0/s1

InChI Key

WCHCZBDLRYPTBB-OWTVSNKCSA-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
Codonopsis lanceolata	Plant	KNApSAcK

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	1.2	ALOGPS
logP	-0.58	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	398.66 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	282.43 m³·mol⁻¹	ChemAxon
Polarizability	126.03 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00054457

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163183842

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Codonolaside I (NP0084847)

MOL for NP0084847 (Codonolaside I)

3D MOL for NP0084847 (Codonolaside I)

3D SDF for NP0084847 (Codonolaside I)

3D-SDF for NP0084847 (Codonolaside I)

PDB for NP0084847 (Codonolaside I)

3D PDB for NP0084847 (Codonolaside I)

SMILES for NP0084847 (Codonolaside I)

INCHI for NP0084847 (Codonolaside I)

Structure for NP0084847 (Codonolaside I)

3D Structure for NP0084847 (Codonolaside I)