NP-MRD: Showing NP-Card for (2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2r,3s,4r,5r,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate (NP0266424)

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Record Information

Version

1.0

Created at

2022-09-08 10:46:02 UTC

Updated at

2022-09-08 10:46:02 UTC

NP-MRD ID

NP0266424

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2r,3s,4r,5r,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate

Description

(2S,3S,4aS,5R,8aS)-5-[(3S)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2R,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2r,3s,4r,5r,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate is found in Gymnosperma glutinosum. Based on a literature review very few articles have been published on (2S,3S,4aS,5R,8aS)-5-[(3S)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2R,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082212462D          

 51 53  0  0  1  0            999 V2000
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0500    5.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    2.7621    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
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 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  9 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  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  6  0  0  0
 31 48  1  0  0  0  0
 48 49  1  0  0  0  0
  8 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END

     RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
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   -3.9679    4.8275   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5189    4.7986   -3.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0318    1.0550    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590   -1.1772   -0.0068 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.1067   -0.6708   -3.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2705   -1.4537   -1.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -2.0899    0.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7797   -4.1869   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -4.9219   -2.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3061   -0.6517    2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.8447    3.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    2.8099    2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    4.0385    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.0246    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.6535   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    4.1208   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739    5.2219   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073    5.0825   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    5.0225    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    3.5275    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    3.9122    2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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  9 30  1  0
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 33 34  1  0
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  9 10  1  0
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  1 52  1  0
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  2 55  1  0
  4 56  1  0
  4 57  1  0
  4 58  1  0
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 30 78  1  0
 30 79  1  0
 32 80  1  0
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 32 82  1  0
 33 83  1  6
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 35 87  1  0
 36 88  1  6
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 39 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 47103  1  0
 47104  1  0
 48105  1  6
 50106  1  0
 50107  1  0
 50108  1  0
 51109  1  0
 51110  1  0
 51111  1  0
 11 61  1  1
 13 62  1  1
 14 63  1  0
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 14 65  1  0
 15 66  1  1
 18 67  1  0
 18 68  1  0
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 20 70  1  1
 23 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  6
 28 75  1  0
 28 76  1  0
 28 77  1  0
M  END


  Mrv1652309082212462D          

 51 53  0  0  1  0            999 V2000
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    0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    2.7621    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  9 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  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  6  0  0  0
 31 48  1  0  0  0  0
 48 49  1  0  0  0  0
  8 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0266424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@@H]1[C@H](C[C@@]2(C)[C@H](CC[C@H](C)CCOC(C)=O)C(C)=CC[C@@H]2C1(C)C)O[C@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O12/c1-13-22(3)36(44)51-35-30(50-37-34(49-28(9)43)33(48-27(8)42)32(24(5)46-37)47-26(7)41)20-39(12)29(16-14-21(2)18-19-45-25(6)40)23(4)15-17-31(39)38(35,10)11/h13,15,21,24,29-35,37H,14,16-20H2,1-12H3/b22-13-/t21-,24-,29+,30-,31+,32+,33+,34-,35+,37+,39-/m0/s1

> <INCHI_KEY>
FLYDNZLMEMOFIR-NIOQEVBGSA-N

> <FORMULA>
C39H60O12

> <MOLECULAR_WEIGHT>
720.897

> <EXACT_MASS>
720.408477372

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
79.73992054934519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4aS,5R,8aS)-5-[(3S)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2R,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
6.298847320333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.07222397782723

> <JCHEM_POLAR_SURFACE_AREA>
149.96

> <JCHEM_REFRACTIVITY>
186.61270000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4aS,5R,8aS)-5-[(3S)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2R,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.960   9.877   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.000  10.780   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.540   3.904   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.817   5.156   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   49                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   11   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    9   31                                                       
CONECT   31   30   32   33   48                                             
CONECT   32   31                                                            
CONECT   33   31   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   33   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   31   49                                                  
CONECT   49   48    8   50   51                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4AS,5R,8as)-5-[(3S)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2R,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₉H₆₀O₁₂

Average Mass

720.8970 Da

Monoisotopic Mass

720.40848 Da

IUPAC Name

Traditional Name

(2S,3S,4aS,5R,8aS)-5-[(3S)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2R,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@@H]1[C@H](C[C@@]2(C)[C@H](CC[C@H](C)CCOC(C)=O)C(C)=CC[C@@H]2C1(C)C)O[C@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

InChI Identifier

InChI=1S/C39H60O12/c1-13-22(3)36(44)51-35-30(50-37-34(49-28(9)43)33(48-27(8)42)32(24(5)46-37)47-26(7)41)20-39(12)29(16-14-21(2)18-19-45-25(6)40)23(4)15-17-31(39)38(35,10)11/h13,15,21,24,29-35,37H,14,16-20H2,1-12H3/b22-13-/t21-,24-,29+,30-,31+,32+,33+,34-,35+,37+,39-/m0/s1

InChI Key

FLYDNZLMEMOFIR-NIOQEVBGSA-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
Gymnosperma glutinosum	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
Labdane diterpenoid
Diterpenoid
Pentacarboxylic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Oxane
Monosaccharide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	6.3	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	149.96 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	186.61 m³·mol⁻¹	ChemAxon
Polarizability	79.74 Å³	ChemAxon
Number of Rings	3	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

162912289

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2r,3s,4r,5r,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate (NP0266424)

MOL for NP0266424 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2r,3s,4r,5r,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D MOL for NP0266424 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2r,3s,4r,5r,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D SDF for NP0266424 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2r,3s,4r,5r,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0266424 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2r,3s,4r,5r,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

PDB for NP0266424 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2r,3s,4r,5r,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D PDB for NP0266424 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2r,3s,4r,5r,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

SMILES for NP0266424 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2r,3s,4r,5r,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

INCHI for NP0266424 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2r,3s,4r,5r,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

Structure for NP0266424 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2r,3s,4r,5r,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D Structure for NP0266424 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2r,3s,4r,5r,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)