NP-MRD: Showing NP-Card for Musennin (NP0052086)

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Record Information

Version

2.0

Created at

2022-04-27 23:15:47 UTC

Updated at

2022-04-27 23:15:47 UTC

NP-MRD ID

NP0052086

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Musennin

Description

(4AR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5S)-3-{[(2S,3R,4R,5R)-3-{[(2R,3R,4R,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Musennin is found in Albizia anthelmintica and Albizzia anthelmintica . Based on a literature review very few articles have been published on (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5S)-3-{[(2S,3R,4R,5R)-3-{[(2R,3R,4R,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282201152D          

 72 80  0  0  1  0            999 V2000
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6282   -1.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9145   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5020   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6770   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  6  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  6  0  0  0
 15 12  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 11 18  1  0  0  0  0
 17 19  1  1  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 11 29  1  1  0  0  0
  8 30  1  6  0  0  0
  5 31  1  6  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  2 34  1  6  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  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  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  6  0  0  0
 37 42  1  1  0  0  0
 36 43  1  1  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 47 50  1  6  0  0  0
 46 51  1  6  0  0  0
 45 52  1  6  0  0  0
 53 52  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 53 58  1  0  0  0  0
 56 59  1  1  0  0  0
 55 60  1  1  0  0  0
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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 61 66  1  0  0  0  0
 65 67  1  1  0  0  0
 67 68  1  0  0  0  0
 64 69  1  6  0  0  0
 63 70  1  1  0  0  0
 62 71  1  6  0  0  0
 54 72  1  1  0  0  0
M  END

     RDKit          3D

154162  0  0  0  0  0  0  0  0999 V2000
  -11.6792    0.5204    2.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2166    0.2996    0.9945 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1236   -0.7846    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4383    1.6014    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5741    1.5573   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1154    1.7729   -0.4910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1011    3.2502   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8852    3.6582    0.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3284    4.1526   -1.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8159    0.9559    0.6992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8110   -0.1896    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4352    0.4544    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7209   -0.3740    1.0921 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9148   -1.6405    2.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -1.8008    2.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -1.5271    1.2701 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7267   -1.1269    1.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -1.9861    1.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4394   -2.3215    2.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339   -2.7507    2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -1.5791    1.8147 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3781   -1.1271    2.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.5194    1.2736 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3072    0.5543    0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1580   -0.2427   -3.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7382    0.6876   -2.9489 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3371    1.9958   -3.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2511    0.3419   -1.5367 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7184    1.3198   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6951    0.8913    0.1865 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1990    1.0995    1.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1271    1.0318    2.4795 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4593    0.8989    3.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6150    2.0002    4.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0825    2.2091    2.3979 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.2942    1.5398   -1.7112 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282201152D          

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 17 19  1  1  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 11 29  1  1  0  0  0
  8 30  1  6  0  0  0
  5 31  1  6  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  2 34  1  6  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  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  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  6  0  0  0
 37 42  1  1  0  0  0
 36 43  1  1  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 47 50  1  6  0  0  0
 46 51  1  6  0  0  0
 45 52  1  6  0  0  0
 53 52  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 53 58  1  0  0  0  0
 56 59  1  1  0  0  0
 55 60  1  1  0  0  0
 61 60  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 61 66  1  0  0  0  0
 65 67  1  1  0  0  0
 67 68  1  0  0  0  0
 64 69  1  6  0  0  0
 63 70  1  1  0  0  0
 62 71  1  6  0  0  0
 54 72  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0052086

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@@H](O)[C@H]6O[C@H]6OC[C@@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C51H82O21/c1-46(2)14-15-51(45(63)64)23(16-46)22-8-9-29-48(5)12-11-31(47(3,4)28(48)10-13-49(29,6)50(22,7)17-30(51)56)69-43-39(32(57)24(53)19-66-43)72-44-40(33(58)25(54)20-67-44)71-41-37(62)38(26(55)21-65-41)70-42-36(61)35(60)34(59)27(18-52)68-42/h8,23-44,52-62H,9-21H2,1-7H3,(H,63,64)/t23-,24-,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35-,36+,37+,38+,39+,40+,41+,42-,43-,44-,48-,49+,50+,51+/m0/s1

> <INCHI_KEY>
ZMEIKTTXONUYNX-XREQODIGSA-N

> <FORMULA>
C51H82O21

> <MOLECULAR_WEIGHT>
1031.196

> <EXACT_MASS>
1030.53485966

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
109.42862848688642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5S)-3-{[(2S,3R,4R,5R)-3-{[(2R,3R,4R,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.17168460966666715

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.884273510274083

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.608656364156656

> <JCHEM_PKA_STRONGEST_BASIC>
-3.533448961729433

> <JCHEM_POLAR_SURFACE_AREA>
333.67

> <JCHEM_REFRACTIVITY>
246.90570000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5S)-3-{[(2S,3R,4R,5R)-3-{[(2R,3R,4R,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.173  -3.429   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.885  -2.095   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.264   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.424   2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.964   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.964   4.771   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.654   3.437   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      14.424  -0.564   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.654  -4.565   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      19.044  -0.564   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      18.274   0.770   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      23.664  -0.564   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      25.204  -0.564   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      25.974  -1.897   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      25.204  -3.231   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      23.664  -3.231   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      22.894  -1.897   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      22.894  -4.565   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      21.354  -4.565   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      25.974  -4.565   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      27.514  -1.897   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      25.974   0.770   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      21.354  -1.897   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4   32   33                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   31                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   30                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   29                                             
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   23                                                  
CONECT   16   15   17   20   26                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   11                                                       
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22   15                                                       
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   16   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   11                                                            
CONECT   30    8                                                            
CONECT   31    5                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    2   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   45   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55   72                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57   59                                                  
CONECT   57   56   58                                                       
CONECT   58   57   53                                                       
CONECT   59   56                                                            
CONECT   60   55   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63   71                                                  
CONECT   63   62   64   70                                                  
CONECT   64   63   65   69                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65   61                                                       
CONECT   67   65   68                                                       
CONECT   68   67                                                            
CONECT   69   64                                                            
CONECT   70   63                                                            
CONECT   71   62                                                            
CONECT   72   54                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  160    0
END

View in JSmol

Synonyms

Value	Source
(4AR,5R,6as,6BR,8ar,10S,12ar,12BR,14BS)-10-{[(2S,3R,4R,5S)-3-{[(2S,3R,4R,5R)-3-{[(2R,3R,4R,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₅₁H₈₂O₂₁

Average Mass

1031.1960 Da

Monoisotopic Mass

1030.53486 Da

IUPAC Name

(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5S)-3-{[(2S,3R,4R,5R)-3-{[(2R,3R,4R,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5S)-3-{[(2S,3R,4R,5R)-3-{[(2R,3R,4R,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@@H](O)[C@H]6O[C@H]6OC[C@@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

InChI Identifier

InChI=1S/C51H82O21/c1-46(2)14-15-51(45(63)64)23(16-46)22-8-9-29-48(5)12-11-31(47(3,4)28(48)10-13-49(29,6)50(22,7)17-30(51)56)69-43-39(32(57)24(53)19-66-43)72-44-40(33(58)25(54)20-67-44)71-41-37(62)38(26(55)21-65-41)70-42-36(61)35(60)34(59)27(18-52)68-42/h8,23-44,52-62H,9-21H2,1-7H3,(H,63,64)/t23-,24-,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35-,36+,37+,38+,39+,40+,41+,42-,43-,44-,48-,49+,50+,51+/m0/s1

InChI Key

ZMEIKTTXONUYNX-XREQODIGSA-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
Albizia anthelmintica	Plant	KNApSAcK
Albizzia anthelmintica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oligosaccharide
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Oxane
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.16	ALOGPS
logP	0.17	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	333.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	246.91 m³·mol⁻¹	ChemAxon
Polarizability	109.43 Å³	ChemAxon
Number of Rings	9	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

Not Available

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

162951041

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Musennin (NP0052086)

MOL for NP0052086 (Musennin)

3D MOL for NP0052086 (Musennin)

3D SDF for NP0052086 (Musennin)

3D-SDF for NP0052086 (Musennin)

PDB for NP0052086 (Musennin)

3D PDB for NP0052086 (Musennin)

SMILES for NP0052086 (Musennin)

INCHI for NP0052086 (Musennin)

Structure for NP0052086 (Musennin)

3D Structure for NP0052086 (Musennin)