NP-MRD: Showing NP-Card for Scuterulein A (NP0025761)

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Record Information

Version

1.0

Created at

2021-06-19 17:47:54 UTC

Updated at

2021-06-29 23:50:54 UTC

NP-MRD ID

NP0025761

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scuterulein A

Provided By

JEOL Database JEOL Logo

Description

(1S)-1-[(1S,2R,3S,4R,4aR,8R,8aS)-4-(acetyloxy)-2,8-dihydroxy-1,2,4a-trimethyl-5-methylidene-3-[(2-methylpropanoyl)oxy]-decahydronaphthalen-1-yl]-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylpropanoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Scuterulein A is found in Scutellaria caerulea. It was first documented in 2001 (Esquivel, B., et al.). Based on a literature review very few articles have been published on (1S)-1-[(1S,2R,3S,4R,4aR,8R,8aS)-4-(acetyloxy)-2,8-dihydroxy-1,2,4a-trimethyl-5-methylidene-3-[(2-methylpropanoyl)oxy]-decahydronaphthalen-1-yl]-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylpropanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119473D          

 84 86  0  0  0  0            999 V2000
   -1.7709   -1.3283   -4.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -0.3683   -3.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.1367   -3.2275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0551   -0.1166   -1.8446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1606    0.4209   -0.7223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7955    0.0513    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -0.1160   -0.8222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7413    0.1778    0.4489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7319    1.6988    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -0.6070    1.7779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8242   -2.0285    1.5705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8965   -2.8347    2.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -3.7836    3.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634   -4.3184    4.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -5.2035    5.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -3.6789    4.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -2.7049    3.7966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2052    0.1687    2.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957    0.7954    3.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    0.7960    4.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748    1.4993    4.3147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3324    2.7534    3.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655    1.8407    5.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -0.2949    0.1421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7840    0.1555    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817   -1.7339    0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   -0.5787   -2.0740 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7408   -0.0495   -3.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885   -0.5922   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1607    0.1512   -5.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0647    1.7881   -2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -1.7188   -4.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1675    3.2853    3.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280    2.5018    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    2.5445    5.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5359    2.2926    6.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    1.2366    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -0.1194    2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -0.3348    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -2.0039   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    1.2477   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -1.6001   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6190   -0.6897   -3.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1956   -0.0201   -4.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9623   -1.0195    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024   -1.1915   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7313    1.0430   -5.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8029   -0.5067   -6.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9671    1.9718   -3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    2.3129   -2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0
 16 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  2  0  0  0  0
 24  8  1  0  0  0  0
 10 18  1  0  0  0  0
  7 39  1  0  0  0  0
  7 49  1  6  0  0  0
 39 40  1  6  0  0  0
  5  6  1  0  0  0  0
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 34 35  1  0  0  0  0
 24 26  1  6  0  0  0
  4  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  8  9  1  1  0  0  0
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  8 10  1  0  0  0  0
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  2 39  1  0  0  0  0
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 10 11  1  0  0  0  0
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  7  5  1  0  0  0  0
  2  1  2  3  0  0  0
 11 12  1  0  0  0  0
 18 19  1  0  0  0  0
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M  END

     RDKit          3D

 84 86  0  0  0  0  0  0  0  0999 V2000
   -1.7709   -1.3283   -4.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -0.3683   -3.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.1367   -3.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551   -0.1166   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    0.4209   -0.7223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7955    0.0513    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -0.1160   -0.8222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7413    0.1778    0.4489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7319    1.6988    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8242   -2.0285    1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6280    2.5018    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    2.5445    5.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    0.9402    6.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359    2.2926    6.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    1.2366    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -0.1194    2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -0.3348    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -2.0039   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    1.2477   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -1.6001   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6190   -0.6897   -3.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1956   -0.0201   -4.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910    0.9669   -2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646    0.4212   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -1.0195    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024   -1.1915   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -1.3834   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    1.0430   -5.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881    0.4195   -6.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029   -0.5067   -6.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241    2.3042   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    1.9718   -3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    2.3129   -2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 14  1  0
 14 13  1  0
 13 12  2  0
 24  8  1  0
 10 18  1  0
  7 39  1  0
  7 49  1  6
 39 40  1  6
  5  6  1  0
 27 28  1  0
 34 35  1  0
 24 26  1  6
  4  3  1  0
 14 15  2  0
 24 25  1  0
 28 29  1  0
  4  5  1  0
 29 31  1  0
  8  9  1  1
 29 30  2  0
  3  2  1  0
 31 32  1  0
  8 10  1  0
 35 36  1  0
  2 39  1  0
 36 37  1  0
 10 11  1  0
 36 38  2  0
  7  5  1  0
  2  1  2  3
 11 12  1  0
 18 19  1  0
 12 17  1  0
 19 21  1  0
  7  8  1  0
 19 20  2  0
 39 34  1  0
 21 22  1  0
 34 27  1  0
 31 33  1  0
 27 24  1  0
 21 23  1  0
  4 45  1  0
  4 46  1  0
  3 43  1  0
  3 44  1  0
  5 47  1  6
 34 78  1  6
 27 70  1  1
 40 82  1  0
 40 83  1  0
 40 84  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  1
 11 54  1  0
 11 55  1  0
 17 57  1  0
 17 58  1  0
 13 56  1  0
  6 48  1  0
 26 69  1  0
 31 71  1  6
 32 72  1  0
 32 73  1  0
 32 74  1  0
 37 79  1  0
 37 80  1  0
 37 81  1  0
  1 41  1  0
  1 42  1  0
 21 59  1  1
 22 60  1  0
 22 61  1  0
 22 62  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
M  END


  Mrv1652306192119473D          

 84 86  0  0  0  0            999 V2000
   -1.7709   -1.3283   -4.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -0.3683   -3.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.1367   -3.2275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0551   -0.1166   -1.8446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1606    0.4209   -0.7223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7955    0.0513    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -0.1160   -0.8222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7413    0.1778    0.4489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7319    1.6988    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -0.6070    1.7779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8242   -2.0285    1.5705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8965   -2.8347    2.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -3.7836    3.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634   -4.3184    4.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -5.2035    5.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -3.6789    4.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -2.7049    3.7966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2052    0.1687    2.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957    0.7954    3.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    0.7960    4.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748    1.4993    4.3147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3324    2.7534    3.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655    1.8407    5.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -0.2949    0.1421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7840    0.1555    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817   -1.7339    0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867    0.1622   -1.2403 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5885   -0.4818   -1.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    0.2613   -1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925    1.4319   -2.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   -0.5787   -2.0740 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7408   -0.0495   -3.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885   -0.5922   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -0.2867   -2.3939 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9189    0.2371   -3.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -0.5675   -4.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    0.1512   -5.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566   -1.7066   -4.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    0.2590   -2.2501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0647    1.7881   -2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -1.7188   -4.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -1.7837   -4.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301   -0.3582   -3.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266    1.2044   -3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113   -1.1944   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0539    0.3318   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676    1.5137   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    0.4837    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -1.2115   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301    2.2809   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019    1.9180    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406    2.1048    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651   -0.7540    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342   -2.5991    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -1.9865    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521   -4.1378    2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780   -2.9384    3.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -1.7219    4.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238    0.8045    4.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    3.4393    3.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    3.2853    3.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280    2.5018    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    2.5445    5.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    0.9402    6.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359    2.2926    6.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    1.2366    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -0.1194    2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -0.3348    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -2.0039   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    1.2477   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -1.6001   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6190   -0.6897   -3.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1956   -0.0201   -4.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910    0.9669   -2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646    0.4212   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -1.0195    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024   -1.1915   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -1.3834   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    1.0430   -5.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881    0.4195   -6.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029   -0.5067   -6.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241    2.3042   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    1.9718   -3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    2.3129   -2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0
 16 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  2  0  0  0  0
 24  8  1  0  0  0  0
 10 18  1  0  0  0  0
  7 39  1  0  0  0  0
  7 49  1  6  0  0  0
 39 40  1  6  0  0  0
  5  6  1  0  0  0  0
 27 28  1  0  0  0  0
 34 35  1  0  0  0  0
 24 26  1  6  0  0  0
  4  3  1  0  0  0  0
 14 15  2  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  0  0  0  0
  4  5  1  0  0  0  0
 29 31  1  0  0  0  0
  8  9  1  1  0  0  0
 29 30  2  0  0  0  0
  3  2  1  0  0  0  0
 31 32  1  0  0  0  0
  8 10  1  0  0  0  0
 35 36  1  0  0  0  0
  2 39  1  0  0  0  0
 36 37  1  0  0  0  0
 10 11  1  0  0  0  0
 36 38  2  0  0  0  0
  7  5  1  0  0  0  0
  2  1  2  3  0  0  0
 11 12  1  0  0  0  0
 18 19  1  0  0  0  0
 12 17  1  0  0  0  0
 19 21  1  0  0  0  0
  7  8  1  0  0  0  0
 19 20  2  0  0  0  0
 39 34  1  0  0  0  0
 21 22  1  0  0  0  0
 34 27  1  0  0  0  0
 31 33  1  0  0  0  0
 27 24  1  0  0  0  0
 21 23  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  5 47  1  6  0  0  0
 34 78  1  6  0  0  0
 27 70  1  1  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 40 84  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  1  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 13 56  1  0  0  0  0
  6 48  1  0  0  0  0
 26 69  1  0  0  0  0
 31 71  1  6  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 21 59  1  1  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@](C([H])([H])[H])([C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C3=C([H])C(=O)OC3([H])[H])[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O10/c1-15(2)26(34)39-21(12-19-13-22(33)37-14-19)29(8)23-20(32)11-10-17(5)28(23,7)24(38-18(6)31)25(30(29,9)36)40-27(35)16(3)4/h13,15-16,20-21,23-25,32,36H,5,10-12,14H2,1-4,6-9H3/t20-,21+,23+,24+,25+,28+,29-,30+/m1/s1

> <INCHI_KEY>
MLCDLGFMGYVGCJ-USVVVDROSA-N

> <FORMULA>
C30H44O10

> <MOLECULAR_WEIGHT>
564.672

> <EXACT_MASS>
564.293447617

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.04529521581592

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-[(1S,2R,3S,4R,4aR,8R,8aS)-4-(acetyloxy)-2,8-dihydroxy-1,2,4a-trimethyl-5-methylidene-3-[(2-methylpropanoyl)oxy]-decahydronaphthalen-1-yl]-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylpropanoate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.1363096543333335

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.436694020507002

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1051948217089915

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8508984227560825

> <JCHEM_POLAR_SURFACE_AREA>
145.66

> <JCHEM_REFRACTIVITY>
143.3431

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[(1S,2R,3S,4R,4aR,8R,8aS)-4-(acetyloxy)-2,8-dihydroxy-1,2,4a-trimethyl-5-methylidene-3-[(2-methylpropanoyl)oxy]-hexahydronaphthalen-1-yl]-2-(5-oxo-2H-furan-3-yl)ethyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 86  0  0  0  0  0  0  0  0999 V2000
   -1.7709   -1.3283   -4.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -0.3683   -3.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.1367   -3.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551   -0.1166   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    0.4209   -0.7223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7955    0.0513    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0566   -1.7066   -4.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1521   -4.1378    2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780   -2.9384    3.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -1.7219    4.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238    0.8045    4.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    3.4393    3.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    3.2853    3.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280    2.5018    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    2.5445    5.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    0.9402    6.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4219    1.2477   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -1.6001   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6190   -0.6897   -3.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1956   -0.0201   -4.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910    0.9669   -2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646    0.4212   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -1.0195    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024   -1.1915   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -1.3834   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    1.0430   -5.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881    0.4195   -6.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029   -0.5067   -6.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241    2.3042   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    1.9718   -3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    2.3129   -2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24  8  1  0
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  8  9  1  1
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 35 36  1  0
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 11 12  1  0
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 23 63  1  0
 23 64  1  0
 23 65  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.771  -1.328  -4.192  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.065  -0.368  -3.296  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.489   0.137  -3.228  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.055  -0.117  -1.845  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.161   0.421  -0.722  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.796   0.051   0.491  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.686  -0.116  -0.822  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.741   0.178   0.449  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.732   1.699   0.754  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.232  -0.607   1.778  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.824  -2.029   1.571  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.897  -2.835   2.835  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.048  -3.784   3.226  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.563  -4.318   4.484  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.036  -5.204   5.132  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.722  -3.679   4.801  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.010  -2.705   3.797  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.205   0.169   2.529  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.796   0.795   3.667  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.653   0.796   4.100  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.975   1.499   4.315  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.332   2.753   3.526  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.666   1.841   5.770  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.753  -0.295   0.142  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.784   0.156   1.211  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.782  -1.734   0.144  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.287   0.162  -1.240  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.588  -0.482  -1.409  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.592   0.261  -1.953  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.493   1.432  -2.291  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.850  -0.579  -2.074  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.741  -0.050  -3.194  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.588  -0.592  -0.742  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.371  -0.287  -2.394  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.919   0.237  -3.640  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.723  -0.568  -4.381  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.161   0.151  -5.620  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.057  -1.707  -4.089  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.089   0.259  -2.250  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.065   1.788  -2.555  0.00  0.00           C+0
HETATM   41  H   UNK     0      -2.526  -1.719  -4.870  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.793  -1.784  -4.290  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.130  -0.358  -3.967  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.527   1.204  -3.469  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.211  -1.194  -1.697  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.054   0.332  -1.769  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.168   1.514  -0.748  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.666   0.484   0.520  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.775  -1.212  -0.844  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.230   2.281  -0.018  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.202   1.918   1.686  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.741   2.105   0.864  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.365  -0.754   2.425  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.234  -2.599   0.849  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.837  -1.986   1.161  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.152  -4.138   2.749  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.978  -2.938   3.343  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.053  -1.722   4.270  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.824   0.805   4.310  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.480   3.439   3.463  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.168   3.285   3.994  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.628   2.502   2.502  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.829   2.545   5.848  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.393   0.940   6.332  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.536   2.293   6.257  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.952   1.237   1.184  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.497  -0.119   2.228  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.752  -0.335   1.059  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.661  -2.004  -0.189  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.422   1.248  -1.245  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.552  -1.600  -2.342  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.619  -0.690  -3.328  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.196  -0.020  -4.144  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.091   0.967  -2.982  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.865   0.421  -0.430  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.962  -1.020   0.048  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.502  -1.192  -0.808  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.360  -1.383  -2.427  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.731   1.043  -5.349  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.288   0.420  -6.221  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.803  -0.507  -6.213  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.224   2.304  -2.089  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.967   1.972  -3.633  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.968   2.313  -2.236  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2    3   39    1                                                  
CONECT    3    4    2   43   44                                             
CONECT    4    3    5   45   46                                             
CONECT    5    6    4    7   47                                             
CONECT    6    5   48                                                       
CONECT    7   39   49    5    8                                             
CONECT    8   24    9   10    7                                             
CONECT    9    8   50   51   52                                             
CONECT   10   18    8   11   53                                             
CONECT   11   10   12   54   55                                             
CONECT   12   13   11   17                                                  
CONECT   13   14   12   56                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14                                                            
CONECT   16   17   14                                                       
CONECT   17   16   12   57   58                                             
CONECT   18   10   19                                                       
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   59                                             
CONECT   22   21   60   61   62                                             
CONECT   23   21   63   64   65                                             
CONECT   24    8   26   25   27                                             
CONECT   25   24   66   67   68                                             
CONECT   26   24   69                                                       
CONECT   27   28   34   24   70                                             
CONECT   28   27   29                                                       
CONECT   29   28   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   71                                             
CONECT   32   31   72   73   74                                             
CONECT   33   31   75   76   77                                             
CONECT   34   35   39   27   78                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   79   80   81                                             
CONECT   38   36                                                            
CONECT   39    7   40    2   34                                             
CONECT   40   39   82   83   84                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   13                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   37                                                            
CONECT   80   37                                                            
CONECT   81   37                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   40                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  172    0
END

RDKit          3D

84 86  0  0  0  0  0  0  0  0999 V2000
   -1.7709   -1.3283   -4.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -0.3683   -3.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.1367   -3.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551   -0.1166   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    0.4209   -0.7223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7955    0.0513    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -0.1160   -0.8222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7413    0.1778    0.4489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7319    1.6988    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -0.6070    1.7779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8242   -2.0285    1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6614   -2.0039   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1956   -0.0201   -4.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 14  1  0
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 23 65  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S)-1-[(1S,2R,3S,4R,4AR,8R,8as)-4-(acetyloxy)-2,8-dihydroxy-1,2,4a-trimethyl-5-methylidene-3-[(2-methylpropanoyl)oxy]-decahydronaphthalen-1-yl]-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylpropanoic acid	Generator

Chemical Formula

C₃₀H₄₄O₁₀

Average Mass

564.6720 Da

Monoisotopic Mass

564.29345 Da

IUPAC Name

Traditional Name

(1S)-1-[(1S,2R,3S,4R,4aR,8R,8aS)-4-(acetyloxy)-2,8-dihydroxy-1,2,4a-trimethyl-5-methylidene-3-[(2-methylpropanoyl)oxy]-hexahydronaphthalen-1-yl]-2-(5-oxo-2H-furan-3-yl)ethyl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@](C([H])([H])[H])([C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C3=C([H])C(=O)OC3([H])[H])[C@@]12[H]

InChI Identifier

InChI=1S/C30H44O10/c1-15(2)26(34)39-21(12-19-13-22(33)37-14-19)29(8)23-20(32)11-10-17(5)28(23,7)24(38-18(6)31)25(30(29,9)36)40-27(35)16(3)4/h13,15-16,20-21,23-25,32,36H,5,10-12,14H2,1-4,6-9H3/t20-,21+,23+,24+,25+,28+,29-,30+/m1/s1

InChI Key

MLCDLGFMGYVGCJ-USVVVDROSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Scutellaria caerulea	JEOL database	Esquivel, B., et al, J. Nat. Prod. 64, 778 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Clerodane diterpenoid
Diterpenoid
Tetracarboxylic acid or derivatives
Cyclitol or derivatives
2-furanone
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
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	2.75	ALOGPS
logP	3.14	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.11	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	143.34 m³·mol⁻¹	ChemAxon
Polarizability	60.05 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

10229365

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21600080

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Esquivel, B., et al. (2001). Esquivel, B., et al, J. Nat. Prod. 64, 778 (2001). J. Nat. Prod..

Showing NP-Card for Scuterulein A (NP0025761)

MOL for NP0025761 (Scuterulein A)

3D MOL for NP0025761 (Scuterulein A)

3D SDF for NP0025761 (Scuterulein A)

3D-SDF for NP0025761 (Scuterulein A)

PDB for NP0025761 (Scuterulein A)

3D PDB for NP0025761 (Scuterulein A)

SMILES for NP0025761 (Scuterulein A)

INCHI for NP0025761 (Scuterulein A)

Structure for NP0025761 (Scuterulein A)

3D Structure for NP0025761 (Scuterulein A)