NP-MRD: Showing NP-Card for 25-O-Methylalisol A (NP0137778)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-31 16:33:10 UTC

Updated at

2022-05-31 16:33:10 UTC

NP-MRD ID

NP0137778

Secondary Accession Numbers

None

Natural Product Identification

Common Name

25-O-Methylalisol A

Description

25-MethoxyalisolA belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 25-O-Methylalisol A is found in Alisma plantago-aquatica. Based on a literature review very few articles have been published on 25-MethoxyalisolA.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218332D          

 42 45  0  0  1  0            999 V2000
   -0.0879   -1.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7294   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2160   -2.1933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -0.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.5419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5396   -1.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   -0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -0.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5615   -2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252   -1.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6540   -3.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7464   -4.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9702   -4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  1  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 17 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 16 42  1  0  0  0  0
M  END

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
    8.7890   -0.4768    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5023   -0.6682    0.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3335   -0.1413   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7268    1.3003   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765   -0.9139   -1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9062   -0.3926   -1.0720 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7131    0.1123   -2.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    0.2581   -0.1012 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0909    1.6263   -0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -0.1850   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237    0.2997    0.7102 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5953    1.7647    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923   -0.4038    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548    0.0468    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975    1.4313    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    1.3233   -0.4944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1283    2.6325   -0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311    0.4642    0.2827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0700    0.7968    0.0220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3507    2.0814    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474    1.1407   -1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8141    0.8975   -1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683    1.0626   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4637    1.9546   -0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4258    0.0046    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8898    0.3541    1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2952   -1.1777    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9788   -0.3299    0.3838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3803   -1.0832    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -1.8525    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -0.9728    0.1957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0944   -1.5326   -1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -1.0760    0.8250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9581   -1.2739    2.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -2.2474    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   -1.9068    1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0683    0.5947    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5477   -1.1010    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -0.8351    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174    1.7666   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8383    1.3380   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    1.8867    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2396   -1.9825   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0820   -0.6922   -2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3152   -0.5581   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -1.4845   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796    1.0805   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632   -0.1271    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    2.0781   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -1.2829   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266    0.2855   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -0.0733    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    2.0212    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    2.1311    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782    2.3777   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007    2.0349   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    1.9205    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.9314   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    3.0074   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    0.7194    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    2.2748    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3045    2.1304    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    2.9864    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184    2.2510   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    0.6627   -2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1783    1.5108   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946   -0.1676   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4620    1.3287    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742    0.3413    2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6375   -0.3857    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5639   -1.8332    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902   -1.6629   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2629   -0.7379   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591   -1.0433   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -0.4719    2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1186   -1.8718    1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029   -2.4677    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -2.6172    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298   -1.6051   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -1.0970   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -2.6165   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -0.8028    2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -2.3689    2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -0.8058    2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712   -2.1954   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -3.2150    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -2.3291    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530   -2.1453    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 11 10  1  0
 10  8  1  0
  8  9  1  0
  8  6  1  0
  6  7  1  0
  6  3  1  0
  3  4  1  0
  3  5  1  0
  3  2  1  0
  2  1  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 13  1  0
 33 14  1  0
 31 18  1  0
 28 19  1  0
 11 52  1  1
 12 53  1  0
 12 54  1  0
 12 55  1  0
 10 50  1  0
 10 51  1  0
  8 48  1  1
  9 49  1  0
  6 46  1  6
  7 47  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  5 45  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  6
 17 59  1  0
 18 60  1  1
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  6
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
M  END


  Mrv1652305312218332D          

 42 45  0  0  1  0            999 V2000
   -0.0879   -1.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7294   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2160   -2.1933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -0.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.5419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5396   -1.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   -0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -0.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5615   -2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252   -1.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6540   -3.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7464   -4.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9702   -4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  1  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 17 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137778

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](C)(C[C@]([H])(O)[C@@]([H])(O)C(C)(C)OC)C1=C2C[C@]([H])(O)[C@@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@]3(C)[C@@]2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O5/c1-18(16-22(33)26(35)28(4,5)36-9)19-10-14-30(7)20(19)17-21(32)25-29(6)13-12-24(34)27(2,3)23(29)11-15-31(25,30)8/h18,21-23,25-26,32-33,35H,10-17H2,1-9H3/t18-,21+,22+,23+,25+,26-,29+,30+,31+/m1/s1

> <INCHI_KEY>
GSXGAZVWBLDJCJ-HQLNBPMCSA-N

> <FORMULA>
C31H52O5

> <MOLECULAR_WEIGHT>
504.752

> <EXACT_MASS>
504.381474774

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
59.44975361990352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,7R,10S,11R,17S)-14-[(2R,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-17-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-14-en-5-one

> <JCHEM_LOGP>
4.389219515666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.977005806837973

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.045605068399933

> <JCHEM_PKA_STRONGEST_BASIC>
-0.339291302927054

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
143.7752

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7R,10S,11R,17S)-14-[(2R,4S,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-17-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-14-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      -0.164  -2.457   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.362  -2.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.744  -3.883   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.690  -2.668   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      -2.270  -4.094   0.000  0.00  0.00           H+0
HETATM    7  O   UNK     0      -1.109  -1.241   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.215  -2.878   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -4.741  -3.089   0.000  0.00  0.00           H+0
HETATM   10  O   UNK     0      -3.795  -4.305   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.160  -1.662   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.376  -2.608   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.944  -0.717   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.105  -0.447   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.631  -0.657   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       4.782  -5.110   0.000  0.00  0.00           H+0
HETATM   21  O   UNK     0       6.767  -2.755   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       6.821  -6.829   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       8.860  -8.549   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.312  -7.735   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.678  -7.823   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   16                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14                                                            
CONECT   16    2   17   42                                                  
CONECT   17   16   18   39                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24   37                                             
CONECT   23   22                                                            
CONECT   24   22   25   26   33                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   24   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   22   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   17   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   16                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂O₅

Average Mass

504.7520 Da

Monoisotopic Mass

504.38147 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

155801-00-6

SMILES

[H][C@@](C)(C[C@]([H])(O)[C@@]([H])(O)C(C)(C)OC)C1=C2C[C@]([H])(O)[C@@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@]3(C)[C@@]2(C)CC1

InChI Identifier

InChI=1S/C31H52O5/c1-18(16-22(33)26(35)28(4,5)36-9)19-10-14-30(7)20(19)17-21(32)25-29(6)13-12-24(34)27(2,3)23(29)11-15-31(25,30)8/h18,21-23,25-26,32-33,35H,10-17H2,1-9H3/t18-,21+,22+,23+,25+,26-,29+,30+,31+/m1/s1

InChI Key

GSXGAZVWBLDJCJ-HQLNBPMCSA-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
Alisma plantago-aquatica	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
24-hydroxysteroid
23-hydroxysteroid
3-oxosteroid
3-oxo-5-alpha-steroid
11-hydroxysteroid
11-beta-hydroxysteroid
Oxosteroid
Hydroxysteroid
Steroid
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Dialkyl ether
Ether
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
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

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

57620705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102004721

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 25-O-Methylalisol A (NP0137778)

MOL for NP0137778 (25-O-Methylalisol A)

3D MOL for NP0137778 (25-O-Methylalisol A)

3D SDF for NP0137778 (25-O-Methylalisol A)

3D-SDF for NP0137778 (25-O-Methylalisol A)

PDB for NP0137778 (25-O-Methylalisol A)

3D PDB for NP0137778 (25-O-Methylalisol A)

SMILES for NP0137778 (25-O-Methylalisol A)

INCHI for NP0137778 (25-O-Methylalisol A)

Structure for NP0137778 (25-O-Methylalisol A)

3D Structure for NP0137778 (25-O-Methylalisol A)