NP-MRD: Showing NP-Card for (3r,4s,5s)-6-{[(2r,3r,4ar,5r,6ar,6br,8s,10s,12ar,12br,14ar)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexadecahydro-1h-picen-5-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate (NP0181830)

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Record Information

Version

2.0

Created at

2022-09-03 20:24:58 UTC

Updated at

2022-09-03 20:24:58 UTC

NP-MRD ID

NP0181830

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4s,5s)-6-{[(2r,3r,4ar,5r,6ar,6br,8s,10s,12ar,12br,14ar)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexadecahydro-1h-picen-5-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate

Description

(3R,4S,5S)-6-{[(2R,3R,4aR,5R,6aR,6bR,8S,10S,12aR,12bR,14aR)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-docosahydropicen-5-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (3r,4s,5s)-6-{[(2r,3r,4ar,5r,6ar,6br,8s,10s,12ar,12br,14ar)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexadecahydro-1h-picen-5-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate is found in Spergula fallax. Based on a literature review very few articles have been published on (3R,4S,5S)-6-{[(2R,3R,4aR,5R,6aR,6bR,8S,10S,12aR,12bR,14aR)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-docosahydropicen-5-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032222242D          

 57 63  0  0  1  0            999 V2000
    2.7770    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    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
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -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  0  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
    6.4895    0.4125    0.0000 C   0  0  2  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
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  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
    4.8395    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    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
    1.5395   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 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
 17 31  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  1  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  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  6  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  1  0  0  0
 35 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 53 50  1  6  0  0  0
 33 53  1  0  0  0  0
 10 53  1  0  0  0  0
  8 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
  5 56  1  0  0  0  0
 56 57  1  6  0  0  0
M  END

     RDKit          3D

127133  0  0  0  0  0  0  0  0999 V2000
    0.0617    9.7394   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380    8.7039   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    9.0007   -2.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    7.3776   -0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    6.3021   -1.6908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8277    5.3868   -1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    5.0986   -0.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    4.3922    0.4330 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0003    3.1373   -0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    2.1023    0.7949 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9711    1.2665    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    0.0106    0.1524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4525    0.3582   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -0.7041    0.0505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1651   -2.0179   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996   -2.8277    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227   -2.1286    0.0437 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3714   -3.0402    0.3853 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9435   -4.1180    1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846   -3.8271   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680   -3.3649   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118   -3.1544   -0.8508 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9828   -4.2679   -0.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882   -2.9956    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830   -4.3444    1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -2.1147    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615   -2.3621    0.9748 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6719   -0.8891    0.7116 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3566   -0.5973   -0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3704   -0.2936   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -0.2564   -0.4777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7686   -1.3680    0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8253   -2.1828    0.0570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3844   -3.4519   -0.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263   -4.3132   -0.7232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6980   -4.0087   -2.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936   -4.0924   -3.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5802   -4.4257    0.0780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4433   -5.2595    1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0345   -3.0771    0.5803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7298   -2.3534   -0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8606   -2.2818    1.1513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3795   -2.8595    2.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735    0.9639    0.3177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0407    1.6644   -0.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8641    2.5756   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5041    1.2943    0.5181 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6876    6.2911   -1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8569    9.6614    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214    6.5795   -2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365    5.8024   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    4.4568   -2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429    4.3760    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830    2.5730    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577    1.1196    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    1.9065    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -0.2221   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202    1.4653   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.1418   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -0.9193    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -2.6023   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -2.0189   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -3.8614   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -2.8494    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609   -1.8283   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -3.9034    2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5937   -2.5004   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7433   -4.2730    2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2022   -4.5088    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267   -5.1883    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7838   -1.8023    2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8530   -5.3350   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55125  1  0
 56126  1  6
 57127  1  0
M  END


  Mrv1652309032222242D          

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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
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 18 27  1  0  0  0  0
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 30 31  1  0  0  0  0
 17 31  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  1  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  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
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 35 48  1  0  0  0  0
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 48 50  1  0  0  0  0
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 50 52  1  0  0  0  0
 53 50  1  6  0  0  0
 33 53  1  0  0  0  0
 10 53  1  0  0  0  0
  8 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
  5 56  1  0  0  0  0
 56 57  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0181830

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1COC(O[C@@H]2C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5[C@@H](O)C[C@@]34C)C3C[C@@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)C(C)(C)[C@H]23)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O15/c1-18(44)54-25-17-53-36(32(50)30(25)48)56-23-15-41(7)20(9-10-26-40(6)12-11-27(46)38(2,3)34(40)21(45)14-42(26,41)8)19-13-22(35(52)39(4,5)28(19)23)55-37-33(51)31(49)29(47)24(16-43)57-37/h19-37,43,45-52H,9-17H2,1-8H3/t19?,20-,21+,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,34?,35+,36?,37?,40-,41-,42-/m1/s1

> <INCHI_KEY>
UZWOZRDFWPXGSK-FZKONZGJSA-N

> <FORMULA>
C42H70O15

> <MOLECULAR_WEIGHT>
815.007

> <EXACT_MASS>
814.471471554

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
87.89418913937483

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S)-6-{[(2R,3R,4aR,5R,6aR,6bR,8S,10S,12aR,12bR,14aR)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-docosahydropicen-5-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate

> <JCHEM_LOGP>
0.11521798866666622

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.4700762864897

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.933193004156351

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9275194724228895

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
200.65980000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S)-6-{[(2R,3R,4aR,5R,6aR,6bR,8S,10S,12aR,12bR,14aR)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexadecahydro-1H-picen-5-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       5.184  12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.414  11.439   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.874  11.439   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.184  10.106   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.414   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184   7.438   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.414   6.105   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.076   3.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.564  -3.231   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.874  -4.565   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.414  -4.565   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.184  -3.231   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.104  -5.898   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.874  -7.232   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.564  -5.898   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.206  -7.232   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.206  -4.565   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.746  -4.565   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.883   2.630   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.831   3.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.104   7.438   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.564   7.438   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.874   8.772   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.104  10.106   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   56                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   54                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   53                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   31                                             
CONECT   13   12                                                            
CONECT   14   12   15   33                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19   20   27                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   18   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   17   12   32                                             
CONECT   32   31                                                            
CONECT   33   14   34   53                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   37   47                                                  
CONECT   47   46                                                            
CONECT   48   35   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50   33   10                                                  
CONECT   54    8   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    5   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Value	Source
(3R,4S,5S)-6-{[(2R,3R,4ar,5R,6ar,6BR,8S,10S,12ar,12BR,14ar)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-docosahydropicen-5-yl]oxy}-4,5-dihydroxyoxan-3-yl acetic acid	Generator

Chemical Formula

C₄₂H₇₀O₁₅

Average Mass

815.0070 Da

Monoisotopic Mass

814.47147 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1COC(O[C@@H]2C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5[C@@H](O)C[C@@]34C)C3C[C@@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)C(C)(C)[C@H]23)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C42H70O15/c1-18(44)54-25-17-53-36(32(50)30(25)48)56-23-15-41(7)20(9-10-26-40(6)12-11-27(46)38(2,3)34(40)21(45)14-42(26,41)8)19-13-22(35(52)39(4,5)28(19)23)55-37-33(51)31(49)29(47)24(16-43)57-37/h19-37,43,45-52H,9-17H2,1-8H3/t19?,20-,21+,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,34?,35+,36?,37?,40-,41-,42-/m1/s1

InChI Key

UZWOZRDFWPXGSK-FZKONZGJSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Spergula fallax	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
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	0.12	ChemAxon
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	200.66 m³·mol⁻¹	ChemAxon
Polarizability	87.89 Å³	ChemAxon
Number of Rings	7	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

162817394

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,4s,5s)-6-{[(2r,3r,4ar,5r,6ar,6br,8s,10s,12ar,12br,14ar)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexadecahydro-1h-picen-5-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate (NP0181830)

MOL for NP0181830 ((3r,4s,5s)-6-{[(2r,3r,4ar,5r,6ar,6br,8s,10s,12ar,12br,14ar)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexadecahydro-1h-picen-5-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)

3D MOL for NP0181830 ((3r,4s,5s)-6-{[(2r,3r,4ar,5r,6ar,6br,8s,10s,12ar,12br,14ar)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexadecahydro-1h-picen-5-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)

3D SDF for NP0181830 ((3r,4s,5s)-6-{[(2r,3r,4ar,5r,6ar,6br,8s,10s,12ar,12br,14ar)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexadecahydro-1h-picen-5-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)

3D-SDF for NP0181830 ((3r,4s,5s)-6-{[(2r,3r,4ar,5r,6ar,6br,8s,10s,12ar,12br,14ar)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexadecahydro-1h-picen-5-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)

PDB for NP0181830 ((3r,4s,5s)-6-{[(2r,3r,4ar,5r,6ar,6br,8s,10s,12ar,12br,14ar)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexadecahydro-1h-picen-5-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)

3D PDB for NP0181830 ((3r,4s,5s)-6-{[(2r,3r,4ar,5r,6ar,6br,8s,10s,12ar,12br,14ar)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexadecahydro-1h-picen-5-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)

SMILES for NP0181830 ((3r,4s,5s)-6-{[(2r,3r,4ar,5r,6ar,6br,8s,10s,12ar,12br,14ar)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexadecahydro-1h-picen-5-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)

INCHI for NP0181830 ((3r,4s,5s)-6-{[(2r,3r,4ar,5r,6ar,6br,8s,10s,12ar,12br,14ar)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexadecahydro-1h-picen-5-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)

Structure for NP0181830 ((3r,4s,5s)-6-{[(2r,3r,4ar,5r,6ar,6br,8s,10s,12ar,12br,14ar)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexadecahydro-1h-picen-5-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)

3D Structure for NP0181830 ((3r,4s,5s)-6-{[(2r,3r,4ar,5r,6ar,6br,8s,10s,12ar,12br,14ar)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexadecahydro-1h-picen-5-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate)