NP-MRD: Showing NP-Card for Stelliferin G (NP0025548)

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Record Information

Version

2.0

Created at

2021-06-19 17:38:34 UTC

Updated at

2021-06-29 23:50:34 UTC

NP-MRD ID

NP0025548

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stelliferin G

Provided By

JEOL Database JEOL Logo

Description

Stelliferin G belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Stelliferin G is found in Jaspis species and Rhabdastrella globostellata. Stelliferin G was first documented in 2001 (Meragelman, K. M., et al.). Based on a literature review very few articles have been published on Stelliferin G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119383D          

 85 87  0  0  0  0            999 V2000
    8.4793   -3.6932    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4943   -3.1073    1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420   -3.5802    2.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443   -1.9828    1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -1.3209    1.8680 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6458   -0.4258    2.9172 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6878    0.2774    3.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -0.0980    5.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    0.7337    5.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094   -1.3453    5.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -0.5458    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337    0.4539    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -0.7935    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -0.1564    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -0.4946    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864    0.0806   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    1.3368   -1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -0.4397   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -1.6023    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -2.1000    1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424   -2.0355   -0.1539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9340   -1.4090   -1.5377 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9432    1.0378   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3666   -0.2897   -3.3302 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.9030    1.1665   -4.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3549   -1.0957   -5.6001 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.8447   -0.9080   -3.5466 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.3535   -2.0831    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2574    1.1909    3.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.0537    6.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4772    0.1519    6.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527   -1.9334    6.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5371    0.6251   -2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3273   -1.6120   -7.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9171   -1.9842   -3.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1982   -3.6338   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 23  1  0  0  0  0
 18 16  2  0  0  0  0
 28 27  1  0  0  0  0
 16 17  1  0  0  0  0
 28 30  1  6  0  0  0
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 11 12  1  0  0  0  0
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M  END

     RDKit          3D

 85 87  0  0  0  0  0  0  0  0999 V2000
    8.4793   -3.6932    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4943   -3.1073    1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420   -3.5802    2.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9490   -1.3209    1.8680 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6458   -0.4258    2.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878    0.2774    3.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9002   -3.1260   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -2.0278   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3309    1.9431   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    0.0938   -3.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389    1.5216   -2.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259   -0.9878   -4.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    0.6811   -4.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371    0.6251   -2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7242    1.2408   -5.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1755    1.7752   -3.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0313    1.6337   -5.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882   -0.6116   -6.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326   -2.1204   -5.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3273   -1.6120   -7.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9171   -1.9842   -3.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0472   -0.5603   -5.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6976   -1.0849   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8401    0.4002   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8115   -2.2307   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3039   -0.6036   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224   -2.9933   -3.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -3.1173   -3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982   -3.6338   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 23  1  0
 18 16  2  0
 28 27  1  0
 16 17  1  0
 28 30  1  6
 16 15  1  0
 36 35  1  0
 15 14  2  0
 32 33  1  0
 14 13  1  0
 36 27  1  0
 13 11  2  0
 36 37  1  6
 11  5  1  0
  5  6  1  0
 27 70  1  1
  6  7  1  0
 34 32  1  0
  7  8  2  3
 28 29  1  0
  8  9  1  0
 22 23  1  0
  8 10  1  0
 34 35  1  0
  5  4  1  0
 32 28  1  0
 11 12  1  0
 36 22  1  0
 23 24  1  1
 27 26  1  0
 22 62  1  6
 26 25  1  0
 30 31  1  0
 23 18  1  0
  4  2  1  0
 18 19  1  0
  2  1  1  0
 19 21  1  0
  2  3  2  0
 21 22  1  0
 19 20  2  0
 34 79  1  0
 34 80  1  0
 32 77  1  1
 35 81  1  0
 35 82  1  0
 26 68  1  0
 26 69  1  0
 25 66  1  0
 25 67  1  0
 30 74  1  0
 30 75  1  0
 33 78  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 21 60  1  0
 21 61  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 15 56  1  0
 14 55  1  0
 13 54  1  0
  5 41  1  1
  6 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 31 76  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
M  END


  Mrv1652306192119383D          

 85 87  0  0  0  0            999 V2000
    8.4793   -3.6932    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4943   -3.1073    1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420   -3.5802    2.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443   -1.9828    1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -1.3209    1.8680 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6458   -0.4258    2.9172 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6878    0.2774    3.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -0.0980    5.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    0.7337    5.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094   -1.3453    5.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -0.5458    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337    0.4539    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -0.7935    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -0.1564    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -0.4946    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864    0.0806   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    1.3368   -1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -0.4397   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -1.6023    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -2.1000    1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424   -2.0355   -0.1539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9340   -1.4090   -1.5377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2054   -0.0423   -1.4460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9432    1.0378   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    0.4252   -2.9121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9864   -0.0612   -3.9592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3666   -0.2897   -3.3302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6055   -0.3081   -4.2933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9030    1.1665   -4.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3549   -1.0957   -5.6001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5544   -1.1654   -6.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8447   -0.9080   -3.5466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0707   -0.3817   -4.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7936   -0.6791   -2.0338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5467   -1.2672   -1.3430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3183   -1.4427   -2.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3819   -2.8646   -2.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9022   -4.6082    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2908   -2.9831    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9759   -3.9456   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535   -2.0831    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730   -1.0161    3.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    0.3291    2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    1.1909    3.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.0537    6.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    1.6335    5.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772    0.1519    6.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527   -1.9334    6.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210   -1.0820    6.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026   -1.9989    5.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094    1.2955    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799   -0.0094   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889    0.8661   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -1.5460    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    0.6129   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -1.2893    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355    1.9180   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    1.0933   -2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    2.0260   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -1.6408    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -3.1260   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -2.0278   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    0.7045    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928    1.3514   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    1.9431   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    0.0938   -3.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389    1.5216   -2.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259   -0.9878   -4.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    0.6811   -4.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371    0.6251   -2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7242    1.2408   -5.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1755    1.7752   -3.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0313    1.6337   -5.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882   -0.6116   -6.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326   -2.1204   -5.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3273   -1.6120   -7.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9171   -1.9842   -3.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0472   -0.5603   -5.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6976   -1.0849   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8401    0.4002   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8115   -2.2307   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3039   -0.6036   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224   -2.9933   -3.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -3.1173   -3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982   -3.6338   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 23  1  0  0  0  0
 18 16  2  0  0  0  0
 28 27  1  0  0  0  0
 16 17  1  0  0  0  0
 28 30  1  6  0  0  0
 16 15  1  0  0  0  0
 36 35  1  0  0  0  0
 15 14  2  0  0  0  0
 32 33  1  0  0  0  0
 14 13  1  0  0  0  0
 36 27  1  0  0  0  0
 13 11  2  0  0  0  0
 36 37  1  6  0  0  0
 11  5  1  0  0  0  0
  5  6  1  0  0  0  0
 27 70  1  1  0  0  0
  6  7  1  0  0  0  0
 34 32  1  0  0  0  0
  7  8  2  3  0  0  0
 28 29  1  0  0  0  0
  8  9  1  0  0  0  0
 22 23  1  0  0  0  0
  8 10  1  0  0  0  0
 34 35  1  0  0  0  0
  5  4  1  0  0  0  0
 32 28  1  0  0  0  0
 11 12  1  0  0  0  0
 36 22  1  0  0  0  0
 23 24  1  1  0  0  0
 27 26  1  0  0  0  0
 22 62  1  6  0  0  0
 26 25  1  0  0  0  0
 30 31  1  0  0  0  0
 23 18  1  0  0  0  0
  4  2  1  0  0  0  0
 18 19  1  0  0  0  0
  2  1  1  0  0  0  0
 19 21  1  0  0  0  0
  2  3  2  0  0  0  0
 21 22  1  0  0  0  0
 19 20  2  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 32 77  1  1  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 33 78  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 15 56  1  0  0  0  0
 14 55  1  0  0  0  0
 13 54  1  0  0  0  0
  5 41  1  1  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 31 76  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025548

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C(=O)\C(=C(/C(/[H])=C(\[H])/C(/[H])=C(\C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O5/c1-20(2)12-13-25(37-23(5)34)21(3)10-9-11-22(4)29-24(35)18-27-30(6)17-15-28(36)32(8,19-33)26(30)14-16-31(27,29)7/h9-12,25-28,33,36H,13-19H2,1-8H3/b11-9+,21-10+,29-22+/t25-,26+,27-,28+,30-,31-,32+/m0/s1

> <INCHI_KEY>
LRKJRNYRZIABOX-SVOIAGRFSA-N

> <FORMULA>
C32H48O5

> <MOLECULAR_WEIGHT>
512.731

> <EXACT_MASS>
512.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
61.31287568900473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6E,8E)-10-[(3Z,3aS,5aR,6S,7R,9aR,9bS)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,6,8-trien-5-yl acetate

> <ALOGPS_LOGP>
5.94

> <JCHEM_LOGP>
4.967228224666667

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.270330959845602

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485958531209501

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854427901340895

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
151.62669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6E,8E)-10-[(3Z,3aS,5aR,6S,7R,9aR,9bS)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxo-octahydrocyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,6,8-trien-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 87  0  0  0  0  0  0  0  0999 V2000
    8.4793   -3.6932    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4943   -3.1073    1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420   -3.5802    2.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443   -1.9828    1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -1.3209    1.8680 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6458   -0.4258    2.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5467   -1.2672   -1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183   -1.4427   -2.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3819   -2.8646   -2.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9022   -4.6082    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0493    1.6335    5.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772    0.1519    6.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527   -1.9334    6.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210   -1.0820    6.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026   -1.9989    5.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5799   -0.0094   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889    0.8661   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -1.5460    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    0.6129   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -1.2893    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355    1.9180   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    1.0933   -2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    2.0260   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -1.6408    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -3.1260   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -2.0278   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    0.7045    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928    1.3514   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    1.9431   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    0.0938   -3.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389    1.5216   -2.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259   -0.9878   -4.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    0.6811   -4.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371    0.6251   -2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7242    1.2408   -5.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1755    1.7752   -3.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0313    1.6337   -5.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882   -0.6116   -6.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326   -2.1204   -5.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3273   -1.6120   -7.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9171   -1.9842   -3.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0472   -0.5603   -5.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6976   -1.0849   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8401    0.4002   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8115   -2.2307   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3039   -0.6036   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224   -2.9933   -3.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -3.1173   -3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982   -3.6338   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 23  1  0
 18 16  2  0
 28 27  1  0
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 27 70  1  1
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 34 32  1  0
  7  8  2  3
 28 29  1  0
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 22 23  1  0
  8 10  1  0
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 32 28  1  0
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 36 22  1  0
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 30 31  1  0
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 19 21  1  0
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  5 41  1  1
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 31 76  1  0
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  1 39  1  0
  1 40  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       8.479  -3.693   0.621  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.494  -3.107   1.586  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.242  -3.580   2.684  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.944  -1.983   1.057  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.949  -1.321   1.868  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.646  -0.426   2.917  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.688   0.277   3.844  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.332  -0.098   5.088  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.372   0.734   5.898  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.809  -1.345   5.781  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.041  -0.546   0.908  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.734   0.454   0.015  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.713  -0.794   0.910  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.696  -0.156   0.097  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.395  -0.495   0.175  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.286   0.081  -0.600  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.638   1.337  -1.368  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.967  -0.440  -0.607  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.459  -1.602   0.252  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.869  -2.100   1.199  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.842  -2.035  -0.154  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.934  -1.409  -1.538  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.205  -0.042  -1.446  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.943   1.038  -0.622  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.951   0.425  -2.912  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.986  -0.061  -3.959  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.367  -0.290  -3.330  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.606  -0.308  -4.293  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.903   1.167  -4.706  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.355  -1.096  -5.600  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.554  -1.165  -6.372  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.845  -0.908  -3.547  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.071  -0.382  -4.053  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.794  -0.679  -2.034  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.547  -1.267  -1.343  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.318  -1.443  -2.274  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.382  -2.865  -2.903  0.00  0.00           C+0
HETATM   38  H   UNK     0       8.902  -4.608   1.046  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.291  -2.983   0.444  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.976  -3.946  -0.315  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.354  -2.083   2.389  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.373  -1.016   3.485  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.267   0.329   2.418  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.257   1.191   3.433  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.845   1.054   6.832  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.049   1.634   5.364  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.477   0.152   6.140  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.953  -1.933   6.128  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.421  -1.082   6.650  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.403  -1.999   5.138  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.109   1.296   0.606  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.580  -0.009  -0.502  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.089   0.866  -0.763  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.333  -1.546   1.604  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.020   0.613  -0.593  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.145  -1.289   0.872  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.236   1.918  -1.664  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.213   1.093  -2.268  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.225   2.026  -0.749  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.566  -1.641   0.563  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.900  -3.126  -0.196  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.261  -2.028  -2.162  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.160   0.705   0.400  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.893   1.351  -1.054  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.331   1.943  -0.533  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.966   0.094  -3.261  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.939   1.522  -2.949  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.626  -0.988  -4.421  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.029   0.681  -4.763  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.537   0.625  -2.753  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.724   1.241  -5.427  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.176   1.775  -3.837  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.031   1.634  -5.176  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.588  -0.612  -6.214  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.033  -2.120  -5.405  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.327  -1.612  -7.207  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.917  -1.984  -3.720  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.047  -0.560  -5.016  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.698  -1.085  -1.562  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.840   0.400  -1.835  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.811  -2.231  -0.889  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.304  -0.604  -0.505  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.622  -2.993  -3.682  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.345  -3.117  -3.343  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.198  -3.634  -2.143  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   11    6    4   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6    8   44                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   45   46   47                                             
CONECT   10    8   48   49   50                                             
CONECT   11   13    5   12                                                  
CONECT   12   11   51   52   53                                             
CONECT   13   14   11   54                                                  
CONECT   14   15   13   55                                                  
CONECT   15   16   14   56                                                  
CONECT   16   18   17   15                                                  
CONECT   17   16   57   58   59                                             
CONECT   18   16   23   19                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   22   60   61                                             
CONECT   22   23   36   62   21                                             
CONECT   23   25   22   24   18                                             
CONECT   24   23   63   64   65                                             
CONECT   25   23   26   66   67                                             
CONECT   26   27   25   68   69                                             
CONECT   27   28   36   70   26                                             
CONECT   28   27   30   29   32                                             
CONECT   29   28   71   72   73                                             
CONECT   30   28   31   74   75                                             
CONECT   31   30   76                                                       
CONECT   32   33   34   28   77                                             
CONECT   33   32   78                                                       
CONECT   34   32   35   79   80                                             
CONECT   35   36   34   81   82                                             
CONECT   36   35   27   37   22                                             
CONECT   37   36   83   84   85                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  174    0
END

RDKit          3D

85 87  0  0  0  0  0  0  0  0999 V2000
    8.4793   -3.6932    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4943   -3.1073    1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420   -3.5802    2.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443   -1.9828    1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -1.3209    1.8680 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6458   -0.4258    2.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878    0.2774    3.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -0.0980    5.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    0.7337    5.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0407   -0.5458    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8928    1.3514   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9389    1.5216   -2.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₈O₅

Average Mass

512.7310 Da

Monoisotopic Mass

512.35017 Da

IUPAC Name

(5S,6E,8E)-10-[(3Z,3aS,5aR,6S,7R,9aR,9bS)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,6,8-trien-5-yl acetate

Traditional Name

(5S,6E,8E)-10-[(3Z,3aS,5aR,6S,7R,9aR,9bS)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxo-octahydrocyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,6,8-trien-5-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C(=O)\C(=C(/C(/[H])=C(\[H])/C(/[H])=C(\C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H]

InChI Identifier

InChI=1S/C32H48O5/c1-20(2)12-13-25(37-23(5)34)21(3)10-9-11-22(4)29-24(35)18-27-30(6)17-15-28(36)32(8,19-33)26(30)14-16-31(27,29)7/h9-12,25-28,33,36H,13-19H2,1-8H3/b11-9+,21-10+,29-22+/t25-,26+,27-,28+,30-,31-,32+/m0/s1

InChI Key

LRKJRNYRZIABOX-SVOIAGRFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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
Jaspis sp.	JEOL database	Meragelman, K. M., et al, J. Nat. Prod. 64, 389 (2001)
Rhabdastrella globostellata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic alcohol
Carboxylic acid ester
Ketone
Secondary alcohol
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.94	ALOGPS
logP	4.97	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	151.63 m³·mol⁻¹	ChemAxon
Polarizability	61.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

8943413

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10768096

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Meragelman, K. M., et al. (2001). Meragelman, K. M., et al, J. Nat. Prod. 64, 389 (2001). J. Nat. Prod..

Showing NP-Card for Stelliferin G (NP0025548)

MOL for NP0025548 (Stelliferin G)

3D MOL for NP0025548 (Stelliferin G)

3D SDF for NP0025548 (Stelliferin G)

3D-SDF for NP0025548 (Stelliferin G)

PDB for NP0025548 (Stelliferin G)

3D PDB for NP0025548 (Stelliferin G)

SMILES for NP0025548 (Stelliferin G)

INCHI for NP0025548 (Stelliferin G)

Structure for NP0025548 (Stelliferin G)

3D Structure for NP0025548 (Stelliferin G)