NP-MRD: Showing NP-Card for 1-{[5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-3ah-naphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate (NP0243140)

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Record Information

Version

2.0

Created at

2022-09-07 03:37:30 UTC

Updated at

2022-09-07 03:37:31 UTC

NP-MRD ID

NP0243140

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{[5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-3ah-naphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate

Description

1-{[5A-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-dodecahydronaphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate belongs to the class of organic compounds known as glycodepsipeptides. Glycodepsipeptides are compounds in which a carbohydrate component is linked to a depsipeptide component. 1-{[5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-3ah-naphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate is found in Ixeris repens. 1-{[5A-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-dodecahydronaphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241513402D          

 49 53  0  0  0  0            999 V2000
    6.1602    0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104   -0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906    0.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606   -0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510   -1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210   -2.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   -2.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408    0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809   -0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1012    2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6413    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4514    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7214    2.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8016    3.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6118    3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818    4.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6919    4.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1518    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9620    3.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818    2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4219    1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0717    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8016    1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712    0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7362    0.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9759   -0.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7554   -0.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2992   -0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2833   -1.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6413   -0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8311   -0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910   -0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  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  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 24 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  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 21 48  1  0  0  0  0
 38 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
    2.5600    5.3811    2.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    4.5111    1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    4.5426    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315    5.4665    0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    3.3593   -0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    2.4182    0.6614 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1309    1.4648   -0.2560 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9471    0.1432   -0.1496 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3108    0.4346   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2711   -0.4502   -0.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927   -1.5404   -1.4996 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5019   -1.4717   -2.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -1.2306   -1.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7891   -2.1920   -2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0290   -2.0938   -3.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6705   -1.2215   -0.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9971   -1.4329    0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -2.3014    0.3184 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1619   -1.7693    1.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7420   -2.7712   -0.6501 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6867   -3.2681    0.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -0.8920   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725   -1.2000   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -0.0208    0.2840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2009   -0.1073   -0.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -0.1560    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -0.1286    2.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227   -0.2447    0.3147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9482    0.8783   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640    0.6249   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2964   -0.0966   -2.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4758   -0.3839   -3.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6659    0.0792   -2.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8550   -0.1941   -3.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6498    0.8005   -1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4341   -0.5272    3.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8017   -1.8180    1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8673   -1.9683    2.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6875    1.3053   -0.2223 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0741    1.5290   -1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7202    3.6517    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2276    6.2456    2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    5.2997    3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    1.9080    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    1.7909   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5541   -1.7608   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1608    0.0324    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47 45  1  0
 45 46  1  6
 36 30  1  0
 45 24  1  0
 20 11  1  0
 45  7  1  0
 49  6  1  0
 43 84  1  0
 43 85  1  0
 43 86  1  0
 42 83  1  0
 44 87  1  0
 44 88  1  0
 44 89  1  0
 40 81  1  1
 41 82  1  0
 28 73  1  6
 29 74  1  0
 29 75  1  0
 31 76  1  0
 32 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 24 72  1  1
 23 70  1  0
 23 71  1  0
 22 68  1  0
 22 69  1  0
  8 54  1  1
  9 55  1  0
  9 56  1  0
 11 57  1  6
 13 58  1  6
 14 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  6
 17 63  1  0
 18 64  1  1
 19 65  1  0
 20 66  1  6
 21 67  1  0
  7 53  1  6
  6 52  1  1
  1 50  1  0
  1 51  1  0
 49 97  1  1
 48 95  1  0
 48 96  1  0
 47 93  1  0
 47 94  1  0
 46 90  1  0
 46 91  1  0
 46 92  1  0
M  END


  Mrv1533004241513402D          

 49 53  0  0  0  0            999 V2000
    6.1602    0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104   -0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906    0.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606   -0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510   -1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210   -2.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   -2.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408    0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809   -0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1012    2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6413    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4514    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7214    2.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8016    3.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6118    3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818    4.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6919    4.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1518    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9620    3.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818    2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4219    1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0717    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8016    1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712    0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7362    0.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9759   -0.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7554   -0.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2992   -0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2833   -1.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6413   -0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8311   -0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910   -0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  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  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 24 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  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 21 48  1  0  0  0  0
 38 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243140

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(O)C(=O)OC(CC1=CC=C(O)C=C1)C(=O)OC1CCC(COC2OC(CO)C(O)C(O)C2O)C2C3OC(=O)C(=C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C35H48O14/c1-16(2)26(38)33(44)46-22(13-18-5-8-20(37)9-6-18)32(43)48-24-10-7-19(15-45-34-29(41)28(40)27(39)23(14-36)47-34)25-30-21(11-12-35(24,25)4)17(3)31(42)49-30/h5-6,8-9,16,19,21-30,34,36-41H,3,7,10-15H2,1-2,4H3

> <INCHI_KEY>
ABYDABCUCPIFTB-UHFFFAOYSA-N

> <FORMULA>
C35H48O14

> <MOLECULAR_WEIGHT>
692.755

> <EXACT_MASS>
692.304406226

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.03125899822939

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-dodecahydronaphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
2.0487427443333326

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.027016376710511

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.501765002620923

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834118053284

> <JCHEM_POLAR_SURFACE_AREA>
218.73999999999998

> <JCHEM_REFRACTIVITY>
168.41410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-3aH-naphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      11.499   0.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.995   3.474   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.515   2.601   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.019   4.056   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.524   1.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.019  -0.018   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      16.036   1.728   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.044   0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.540  -0.891   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.548  -2.055   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.060  -1.764   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.068  -2.929   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.564  -4.384   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      20.573  -5.548   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      18.052  -4.675   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.044  -3.511   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.556   0.855   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.564  -0.309   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      19.060   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.573   2.601   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.077   4.056   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.589   4.347   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.597   3.183   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.109   3.474   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      25.613   4.929   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      27.126   5.220   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      27.630   6.675   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      29.142   6.967   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.646   8.422   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      31.158   8.713   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      30.150   5.802   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      31.662   6.093   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      29.646   4.347   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      30.654   3.183   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      28.134   4.056   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      27.630   2.601   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      23.093   1.728   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.101   0.564   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      25.641   0.534   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      26.088  -0.939   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      27.543  -1.444   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      24.825  -1.820   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.795  -3.360   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.597  -0.891   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.085  -1.182   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.077  -0.018   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.581   1.437   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.068   1.146   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18    9   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   48                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36                                                            
CONECT   38   24   39   48                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   39   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   21   38   49                                             
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
1-{[5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-dodecahydronaphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoic acid	Generator

Chemical Formula

C₃₅H₄₈O₁₄

Average Mass

692.7550 Da

Monoisotopic Mass

692.30441 Da

IUPAC Name

1-{[5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-dodecahydronaphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate

Traditional Name

1-{[5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-3aH-naphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)C(O)C(=O)OC(CC1=CC=C(O)C=C1)C(=O)OC1CCC(COC2OC(CO)C(O)C(O)C2O)C2C3OC(=O)C(=C)C3CCC12C

InChI Identifier

InChI=1S/C35H48O14/c1-16(2)26(38)33(44)46-22(13-18-5-8-20(37)9-6-18)32(43)48-24-10-7-19(15-45-34-29(41)28(40)27(39)23(14-36)47-34)25-30-21(11-12-35(24,25)4)17(3)31(42)49-30/h5-6,8-9,16,19,21-30,34,36-41H,3,7,10-15H2,1-2,4H3

InChI Key

ABYDABCUCPIFTB-UHFFFAOYSA-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
Ixeris repens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycodepsipeptides. Glycodepsipeptides are compounds in which a carbohydrate component is linked to a depsipeptide component.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Glycodepsipeptides

Alternative Parents

Substituents

Glycodepsipeptide
Eudesmanolide
Terpene glycoside
Terpene lactone
Sesquiterpenoid
Naphthofuran
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Gamma butyrolactone
Fatty acyl
Monosaccharide
Benzenoid
Oxane
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Organic oxygen compound
Primary alcohol
Carbonyl group
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.21	ALOGPS
logP	2.05	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	218.74 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	168.41 m³·mol⁻¹	ChemAxon
Polarizability	72.03 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{[5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-3ah-naphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate (NP0243140)

MOL for NP0243140 (1-{[5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-3ah-naphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate)

3D MOL for NP0243140 (1-{[5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-3ah-naphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate)

3D SDF for NP0243140 (1-{[5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-3ah-naphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate)

3D-SDF for NP0243140 (1-{[5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-3ah-naphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate)

PDB for NP0243140 (1-{[5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-3ah-naphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate)

3D PDB for NP0243140 (1-{[5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-3ah-naphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate)

SMILES for NP0243140 (1-{[5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-3ah-naphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate)

INCHI for NP0243140 (1-{[5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-3ah-naphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate)

Structure for NP0243140 (1-{[5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-3ah-naphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate)

3D Structure for NP0243140 (1-{[5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-3ah-naphtho[1,2-b]furan-6-yl]oxy}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl 2-hydroxy-3-methylbutanoate)