NP-MRD: Showing NP-Card for (1s,4ar,7s,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4a-hydroxy-7-methyl-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoate (NP0228917)

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Record Information

Version

2.0

Created at

2022-09-06 08:45:34 UTC

Updated at

2022-09-06 08:45:34 UTC

NP-MRD ID

NP0228917

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4ar,7s,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4a-hydroxy-7-methyl-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoate

Description

(1S,4aR,7S,7aS)-1-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4a-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. (1s,4ar,7s,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4a-hydroxy-7-methyl-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoate is found in Rotheca incisa. Based on a literature review very few articles have been published on (1S,4aR,7S,7aS)-1-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4a-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062210452D          

 50 52  0  0  1  0            999 V2000
   -0.2934    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4782   -0.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1154    1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    4.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1368    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 27  1  1  0  0  0
 17 42  1  0  0  0  0
 23 42  1  0  0  0  0
 15 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 14 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  END

     RDKit          3D

102104  0  0  0  0  0  0  0  0999 V2000
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    8.3305    0.2660    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5411    0.1782    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8849   -0.5612    2.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2008   -3.8079   -3.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -2.4968   -4.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -1.2261   -3.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -2.5158   -4.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  9 10  1  0
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 49101  1  6
 50102  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
M  END


  Mrv1652309062210452D          

 50 52  0  0  1  0            999 V2000
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   -1.0079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4782   -0.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1154    1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    4.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1368    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 27  1  1  0  0  0
 17 42  1  0  0  0  0
 23 42  1  0  0  0  0
 15 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 14 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0228917

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC\C=C(/C)C(=O)O[C@H]1[C@H](O[C@@H]2OC=C(C=O)[C@@]3(O)CC[C@](C)(OC(=O)C(\C)=C\CC\C(C)=C\CO)[C@@H]23)O[C@H](CO)[C@@H](O)[C@@H]1O)=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O14/c1-21(12-16-37)8-6-10-23(3)31(43)48-29-28(42)27(41)26(19-40)47-33(29)49-34-30-35(5,14-15-36(30,45)25(18-39)20-46-34)50-32(44)24(4)11-7-9-22(2)13-17-38/h10-13,18,20,26-30,33-34,37-38,40-42,45H,6-9,14-17,19H2,1-5H3/b21-12+,22-13+,23-10+,24-11+/t26-,27-,28+,29-,30-,33+,34+,35+,36+/m1/s1

> <INCHI_KEY>
OGOIOIQOMMXKKU-PXZCJPHLSA-N

> <FORMULA>
C36H52O14

> <MOLECULAR_WEIGHT>
708.798

> <EXACT_MASS>
708.335706354

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.3065481189961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aR,7S,7aS)-1-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4a-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate

> <JCHEM_LOGP>
1.4536101359999984

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.422817469306516

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.626417046968822

> <JCHEM_PKA_STRONGEST_BASIC>
-2.217047406800316

> <JCHEM_POLAR_SURFACE_AREA>
218.73999999999995

> <JCHEM_REFRACTIVITY>
181.77400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aR,7S,7aS)-1-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4a-hydroxy-7-methyl-1H,5H,6H,7aH-cyclopenta[c]pyran-7-yl (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.548  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.548   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.881   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.215   9.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.549   8.470   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.786   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.120   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.453   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.787   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121   8.470   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.454   9.240   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.121   6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.454   1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.454  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.626  -1.532   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.949   3.423   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.989   2.786   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.655   0.476   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.679   2.786   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.679   4.326   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.012   2.016   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.346   2.786   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.346   4.326   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.680   5.096   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.013   4.326   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.680   6.636   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.013   7.406   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.013   8.946   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.788   3.850   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.122   4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.455   3.850   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.789   4.620   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.122   6.160   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.455   6.930   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.788   6.930   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.788   8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   49                                                  
CONECT   15   14   16   43                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25   42                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   42                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   27   17   23                                                  
CONECT   43   15   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   14   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Value	Source
(1S,4AR,7S,7as)-1-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4a-hydroxy-7-methyl-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-7-yl (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoic acid	Generator

Chemical Formula

C₃₆H₅₂O₁₄

Average Mass

708.7980 Da

Monoisotopic Mass

708.33571 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(CC\C=C(/C)C(=O)O[C@H]1[C@H](O[C@@H]2OC=C(C=O)[C@@]3(O)CC[C@](C)(OC(=O)C(\C)=C\CC\C(C)=C\CO)[C@@H]23)O[C@H](CO)[C@@H](O)[C@@H]1O)=C/CO

InChI Identifier

InChI=1S/C36H52O14/c1-21(12-16-37)8-6-10-23(3)31(43)48-29-28(42)27(41)26(19-40)47-33(29)49-34-30-35(5,14-15-36(30,45)25(18-39)20-46-34)50-32(44)24(4)11-7-9-22(2)13-17-38/h10-13,18,20,26-30,33-34,37-38,40-42,45H,6-9,14-17,19H2,1-5H3/b21-12+,22-13+,23-10+,24-11+/t26-,27-,28+,29-,30-,33+,34+,35+,36+/m1/s1

InChI Key

OGOIOIQOMMXKKU-PXZCJPHLSA-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
Rotheca incisa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Saccharolipid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Iridoid-skeleton
Bicyclic monoterpenoid
Monoterpenoid
Fatty alcohol
Fatty acid ester
Fatty acyl
Monosaccharide
Oxane
Dicarboxylic acid or derivatives
Cyclic alcohol
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Aldehyde
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Primary alcohol
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	1.45	ChemAxon
pKa (Strongest Acidic)	12.63	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	218.74 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	181.77 m³·mol⁻¹	ChemAxon
Polarizability	74.31 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

163016617

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4ar,7s,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4a-hydroxy-7-methyl-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoate (NP0228917)

MOL for NP0228917 ((1s,4ar,7s,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4a-hydroxy-7-methyl-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoate)

3D MOL for NP0228917 ((1s,4ar,7s,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4a-hydroxy-7-methyl-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoate)

3D SDF for NP0228917 ((1s,4ar,7s,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4a-hydroxy-7-methyl-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoate)

3D-SDF for NP0228917 ((1s,4ar,7s,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4a-hydroxy-7-methyl-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoate)

PDB for NP0228917 ((1s,4ar,7s,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4a-hydroxy-7-methyl-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoate)

3D PDB for NP0228917 ((1s,4ar,7s,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4a-hydroxy-7-methyl-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoate)

SMILES for NP0228917 ((1s,4ar,7s,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4a-hydroxy-7-methyl-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoate)

INCHI for NP0228917 ((1s,4ar,7s,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4a-hydroxy-7-methyl-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoate)

Structure for NP0228917 ((1s,4ar,7s,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4a-hydroxy-7-methyl-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoate)

3D Structure for NP0228917 ((1s,4ar,7s,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4-formyl-4a-hydroxy-7-methyl-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl (2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienoate)