NP-MRD: Showing NP-Card for 3-epimesendanin S (NP0043541)

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Record Information

Version

1.0

Created at

2021-06-21 00:55:18 UTC

Updated at

2021-06-30 00:19:16 UTC

NP-MRD ID

NP0043541

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-epimesendanin S

Provided By

JEOL Database JEOL Logo

Description

3-EPIMESENDANIN S belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-epimesendanin S is found in Walsura cochinchinensis. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on 3-EPIMESENDANIN S (PMID: 31544521) (PMID: 23795939) (PMID: 27466641) (PMID: 27253005).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102553D          

 82 85  0  0  0  0            999 V2000
    4.8049    2.9247    6.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    3.5277    5.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    3.9577    6.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    3.6871    3.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    3.3397    2.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    3.4201    3.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    2.9027    1.5574 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6884    2.8926    0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    1.5146    1.5218 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7815    0.4285    2.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    1.1906    0.0957 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2954    2.2956   -0.4131 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2199    1.6098   -1.2715 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7558    0.1852   -1.5196 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7227    0.2954   -2.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -0.8950   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
    4.8049    2.9247    6.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    3.5277    5.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    3.9577    6.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    3.6871    3.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    3.3397    2.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    3.4201    3.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    2.9027    1.5574 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6884    2.8926    0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    1.5146    1.5218 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7815    0.4285    2.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1290   -4.6968   -4.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -3.3815   -5.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -6.3636   -2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -6.4663   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -6.8507   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -6.0490   -3.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -5.1249   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -4.8248   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -2.3445   -4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -3.5095   -3.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -4.0692   -4.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957   -2.4951   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -2.5675   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -3.5030   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -1.9174    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -2.0965   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    0.6793    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -0.5676    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -0.9977    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 33  1  0
 18 17  1  0
 20 21  1  1
 17 16  2  0
 27 28  1  6
 23 24  1  0
 29 16  1  0
 29 75  1  1
 20 19  1  0
 33 34  1  1
 27 26  1  0
 19 59  1  1
 27 19  1  0
 20 22  1  0
 11 48  1  6
 31 32  1  0
 29 30  1  0
 14 15  1  6
 16 14  1  0
 11  9  1  0
 33 31  1  0
  9 10  1  0
 31 30  1  0
  9  7  1  0
 33 14  1  0
  7  5  1  0
 25 23  1  0
  5  4  1  0
 25 26  1  0
  4  2  2  3
 23 20  1  0
  2  1  1  0
 27 29  1  0
  7  8  1  0
 19 18  1  0
  5  6  2  0
 14 13  1  0
  2  3  1  0
 32 79  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 23 66  1  6
 26 70  1  0
 26 71  1  0
 18 57  1  0
 18 58  1  0
 17 56  1  0
 31 78  1  1
 30 76  1  0
 30 77  1  0
 13 51  1  0
 13 52  1  0
 12 49  1  0
 12 50  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
  9 44  1  1
 10 45  1  0
 10 46  1  0
 10 47  1  0
  7 42  1  6
  4 41  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  8 43  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
M  END


  Mrv1652306212102553D          

 82 85  0  0  0  0            999 V2000
    4.8049    2.9247    6.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    3.5277    5.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    3.9577    6.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    3.6871    3.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    3.3397    2.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    3.4201    3.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    2.9027    1.5574 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6884    2.8926    0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    1.5146    1.5218 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7815    0.4285    2.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    1.1906    0.0957 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2954    2.2956   -0.4131 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2199    1.6098   -1.2715 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7558    0.1852   -1.5196 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7227    0.2954   -2.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -0.8950   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -0.6290   -2.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -1.6665   -3.0124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1135   -3.0816   -2.4522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0737   -4.1950   -3.0176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5368   -3.8463   -2.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705   -4.3276   -4.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -5.5678   -2.3852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0521   -5.5712   -0.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -5.9013   -2.5061 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6590   -4.8278   -1.8640 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4303   -3.4044   -2.4351 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0947   -3.3209   -3.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -2.3313   -1.4634 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5874   -2.5218   -1.1871 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2260   -1.4662   -0.2481 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5645   -1.2407   -0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -0.1273   -0.1392 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4130   -0.2621    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    2.2250    6.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420    3.7091    6.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239    2.3527    5.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509    3.0973    6.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871    4.6975    6.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    4.4101    5.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    4.0924    3.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    3.6838    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4449    2.7966    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741    1.5521    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115    0.6934    2.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    0.2710    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689   -0.5237    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    1.1875   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454    3.0352   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    2.8317    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    1.5935   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    2.1720   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    1.0711   -2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -0.6330   -2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    0.5626   -3.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    0.3885   -2.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785   -1.3310   -2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -1.6711   -4.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -3.0134   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -2.9731   -3.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -4.6787   -2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -3.6273   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356   -5.0456   -4.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -4.6968   -4.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -3.3815   -5.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -6.3636   -2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -6.4663   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -6.8507   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -6.0490   -3.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -5.1249   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -4.8248   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -2.3445   -4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -3.5095   -3.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -4.0692   -4.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957   -2.4951   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -2.5675   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -3.5030   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -1.9174    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -2.0965   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    0.6793    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -0.5676    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -0.9977    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 33  1  0  0  0  0
 18 17  1  0  0  0  0
 20 21  1  1  0  0  0
 17 16  2  0  0  0  0
 27 28  1  6  0  0  0
 23 24  1  0  0  0  0
 29 16  1  0  0  0  0
 29 75  1  1  0  0  0
 20 19  1  0  0  0  0
 33 34  1  1  0  0  0
 27 26  1  0  0  0  0
 19 59  1  1  0  0  0
 27 19  1  0  0  0  0
 20 22  1  0  0  0  0
 11 48  1  6  0  0  0
 31 32  1  0  0  0  0
 29 30  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 11  9  1  0  0  0  0
 33 31  1  0  0  0  0
  9 10  1  0  0  0  0
 31 30  1  0  0  0  0
  9  7  1  0  0  0  0
 33 14  1  0  0  0  0
  7  5  1  0  0  0  0
 25 23  1  0  0  0  0
  5  4  1  0  0  0  0
 25 26  1  0  0  0  0
  4  2  2  3  0  0  0
 23 20  1  0  0  0  0
  2  1  1  0  0  0  0
 27 29  1  0  0  0  0
  7  8  1  0  0  0  0
 19 18  1  0  0  0  0
  5  6  2  0  0  0  0
 14 13  1  0  0  0  0
  2  3  1  0  0  0  0
 32 79  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 23 66  1  6  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 17 56  1  0  0  0  0
 31 78  1  1  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
  9 44  1  1  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  7 42  1  6  0  0  0
  4 41  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  8 43  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]([H])(O[H])[C@@]12C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-17(2)15-22(31)26(34)18(3)19-11-14-29(7)20-9-10-23-27(4,5)24(32)12-13-28(23,6)21(20)16-25(33)30(19,29)8/h9,15,18-19,21,23-26,32-34H,10-14,16H2,1-8H3/t18-,19+,21+,23+,24-,25-,26+,28-,29-,30-/m1/s1

> <INCHI_KEY>
RWTYEJPLFNVDNC-RPZLLQROSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.71

> <EXACT_MASS>
472.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
56.21335550822438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R)-6-[(1R,2R,5R,7R,11R,14S,15S,16R)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-5-hydroxy-2-methylhept-2-en-4-one

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
4.906934508999999

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.554178980393612

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.16662433812034

> <JCHEM_PKA_STRONGEST_BASIC>
-0.11624752915283276

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
138.3601

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R)-6-[(1R,2R,5R,7R,11R,14S,15S,16R)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-5-hydroxy-2-methylhept-2-en-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
    4.8049    2.9247    6.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    3.5277    5.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    3.9577    6.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    3.6871    3.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    3.3397    2.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    3.4201    3.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    2.9027    1.5574 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6884    2.8926    0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    1.5146    1.5218 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7815    0.4285    2.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    1.1906    0.0957 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2954    2.2956   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    1.6098   -1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    0.1852   -1.5196 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7227    0.2954   -2.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -0.8950   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -0.6290   -2.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0803   -2.3313   -1.4634 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5874   -2.5218   -1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -1.4662   -0.2481 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5645   -1.2407   -0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -0.1273   -0.1392 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4130   -0.2621    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    2.2250    6.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420    3.7091    6.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239    2.3527    5.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7217    4.4101    5.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    4.0924    3.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    3.6838    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4449    2.7966    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741    1.5521    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115    0.6934    2.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    0.2710    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689   -0.5237    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    1.1875   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454    3.0352   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    2.8317    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    1.5935   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    2.1720   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    1.0711   -2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -0.6330   -2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    0.5626   -3.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    0.3885   -2.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785   -1.3310   -2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -1.6711   -4.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -3.0134   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -2.9731   -3.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -4.6787   -2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -3.6273   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356   -5.0456   -4.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -4.6968   -4.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -3.3815   -5.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -6.3636   -2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -6.4663   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -6.8507   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -6.0490   -3.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -5.1249   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -4.8248   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -2.3445   -4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -3.5095   -3.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -4.0692   -4.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957   -2.4951   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -2.5675   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -3.5030   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -1.9174    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -2.0965   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    0.6793    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -0.5676    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -0.9977    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 33  1  0
 18 17  1  0
 20 21  1  1
 17 16  2  0
 27 28  1  6
 23 24  1  0
 29 16  1  0
 29 75  1  1
 20 19  1  0
 33 34  1  1
 27 26  1  0
 19 59  1  1
 27 19  1  0
 20 22  1  0
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 29 30  1  0
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 11  9  1  0
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  9 10  1  0
 31 30  1  0
  9  7  1  0
 33 14  1  0
  7  5  1  0
 25 23  1  0
  5  4  1  0
 25 26  1  0
  4  2  2  3
 23 20  1  0
  2  1  1  0
 27 29  1  0
  7  8  1  0
 19 18  1  0
  5  6  2  0
 14 13  1  0
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 28 73  1  0
 28 74  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
  9 44  1  1
 10 45  1  0
 10 46  1  0
 10 47  1  0
  7 42  1  6
  4 41  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  8 43  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       4.805   2.925   6.050  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.700   3.528   5.225  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.497   3.958   6.023  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.721   3.687   3.889  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.864   3.340   2.991  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.035   3.420   3.363  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.517   2.903   1.557  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.688   2.893   0.744  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.818   1.515   1.522  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.782   0.429   2.022  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.269   1.191   0.096  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.295   2.296  -0.413  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.220   1.610  -1.272  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.756   0.185  -1.520  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.723   0.295  -2.739  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.736  -0.895  -1.877  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.392  -0.629  -2.562  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.382  -1.667  -3.012  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.113  -3.082  -2.452  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.074  -4.195  -3.018  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.537  -3.846  -2.627  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.071  -4.328  -4.555  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.707  -5.568  -2.385  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.052  -5.571  -0.997  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.220  -5.901  -2.506  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.659  -4.828  -1.864  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.430  -3.404  -2.435  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.095  -3.321  -3.832  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.080  -2.331  -1.463  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.587  -2.522  -1.187  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.226  -1.466  -0.248  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.564  -1.241  -0.692  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.445  -0.127  -0.139  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.413  -0.262   1.032  0.00  0.00           C+0
HETATM   35  H   UNK     0       4.389   2.225   6.783  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.342   3.709   6.592  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.524   2.353   5.459  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.051   3.097   6.533  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.787   4.697   6.776  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.722   4.410   5.395  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.857   4.092   3.371  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.868   3.684   1.148  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.445   2.797   1.358  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.974   1.552   2.221  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.212   0.693   2.994  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.609   0.271   1.324  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.269  -0.524   2.170  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.136   1.188  -0.577  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.845   3.035  -1.006  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.810   2.832   0.411  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.267   1.593  -0.728  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.041   2.172  -2.195  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.484   1.071  -2.613  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.249  -0.633  -2.966  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.164   0.563  -3.646  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.614   0.389  -2.875  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.378  -1.331  -2.705  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.370  -1.671  -4.107  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.391  -3.013  -1.386  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.904  -2.973  -3.178  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.213  -4.679  -2.857  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.634  -3.627  -1.558  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.836  -5.046  -4.877  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.129  -4.697  -4.957  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.305  -3.381  -5.052  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.296  -6.364  -2.857  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.884  -6.466  -0.655  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.019  -6.851  -1.994  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.060  -6.049  -3.554  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.708  -5.125  -1.987  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.470  -4.825  -0.783  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.968  -2.345  -4.307  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.171  -3.510  -3.771  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.714  -4.069  -4.524  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.596  -2.495  -0.492  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.151  -2.567  -2.124  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.752  -3.503  -0.724  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.313  -1.917   0.747  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.026  -2.096  -0.694  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.900   0.679   1.253  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.912  -0.568   1.958  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.631  -0.998   0.849  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   38   39   40                                             
CONECT    4    5    2   41                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    9    5    8   42                                             
CONECT    8    7   43                                                       
CONECT    9   11   10    7   44                                             
CONECT   10    9   45   46   47                                             
CONECT   11   12   33   48    9                                             
CONECT   12   13   11   49   50                                             
CONECT   13   12   14   51   52                                             
CONECT   14   15   16   33   13                                             
CONECT   15   14   53   54   55                                             
CONECT   16   17   29   14                                                  
CONECT   17   18   16   56                                                  
CONECT   18   17   19   57   58                                             
CONECT   19   20   59   27   18                                             
CONECT   20   21   19   22   23                                             
CONECT   21   20   60   61   62                                             
CONECT   22   20   63   64   65                                             
CONECT   23   24   25   20   66                                             
CONECT   24   23   67                                                       
CONECT   25   23   26   68   69                                             
CONECT   26   27   25   70   71                                             
CONECT   27   28   26   19   29                                             
CONECT   28   27   72   73   74                                             
CONECT   29   16   75   30   27                                             
CONECT   30   29   31   76   77                                             
CONECT   31   32   33   30   78                                             
CONECT   32   31   79                                                       
CONECT   33   11   34   31   14                                             
CONECT   34   33   80   81   82                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

RDKit          3D

82 85  0  0  0  0  0  0  0  0999 V2000
    4.8049    2.9247    6.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    3.5277    5.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    3.9577    6.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    3.6871    3.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    3.3397    2.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    3.4201    3.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    2.9027    1.5574 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6884    2.8926    0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    1.5146    1.5218 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7815    0.4285    2.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    1.1906    0.0957 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2954    2.2956   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    1.6098   -1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    0.1852   -1.5196 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7227    0.2954   -2.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -0.8950   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -0.6290   -2.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -1.6665   -3.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -3.0816   -2.4522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0737   -4.1950   -3.0176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5368   -3.8463   -2.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705   -4.3276   -4.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -5.5678   -2.3852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0521   -5.5712   -0.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -5.9013   -2.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -4.8278   -1.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -3.4044   -2.4351 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0947   -3.3209   -3.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -2.3313   -1.4634 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5874   -2.5218   -1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -1.4662   -0.2481 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5645   -1.2407   -0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -0.1273   -0.1392 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4130   -0.2621    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    2.2250    6.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420    3.7091    6.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239    2.3527    5.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509    3.0973    6.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871    4.6975    6.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    4.4101    5.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    4.0924    3.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    3.6838    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4449    2.7966    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741    1.5521    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115    0.6934    2.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    0.2710    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689   -0.5237    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    1.1875   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454    3.0352   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    2.8317    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    1.5935   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    2.1720   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    1.0711   -2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -0.6330   -2.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    0.5626   -3.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    0.3885   -2.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785   -1.3310   -2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -1.6711   -4.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -3.0134   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -2.9731   -3.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -4.6787   -2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -3.6273   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356   -5.0456   -4.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -4.6968   -4.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -3.3815   -5.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -6.3636   -2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -6.4663   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -6.8507   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -6.0490   -3.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -5.1249   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -4.8248   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -2.3445   -4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -3.5095   -3.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -4.0692   -4.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957   -2.4951   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -2.5675   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -3.5030   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -1.9174    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -2.0965   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    0.6793    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -0.5676    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -0.9977    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 33  1  0
 18 17  1  0
 20 21  1  1
 17 16  2  0
 27 28  1  6
 23 24  1  0
 29 16  1  0
 29 75  1  1
 20 19  1  0
 33 34  1  1
 27 26  1  0
 19 59  1  1
 27 19  1  0
 20 22  1  0
 11 48  1  6
 31 32  1  0
 29 30  1  0
 14 15  1  6
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 33 31  1  0
  9 10  1  0
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  9  7  1  0
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  7  5  1  0
 25 23  1  0
  5  4  1  0
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  4  2  2  3
 23 20  1  0
  2  1  1  0
 27 29  1  0
  7  8  1  0
 19 18  1  0
  5  6  2  0
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  2  3  1  0
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 25 68  1  0
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 26 71  1  0
 18 57  1  0
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 21 60  1  0
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 28 72  1  0
 28 73  1  0
 28 74  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 15 53  1  0
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 15 55  1  0
  9 44  1  1
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 10 46  1  0
 10 47  1  0
  7 42  1  6
  4 41  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  8 43  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₄

Average Mass

472.7100 Da

Monoisotopic Mass

472.35526 Da

IUPAC Name

(5S,6R)-6-[(1R,2R,5R,7R,11R,14S,15S,16R)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-5-hydroxy-2-methylhept-2-en-4-one

Traditional Name

(5S,6R)-6-[(1R,2R,5R,7R,11R,14S,15S,16R)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-5-hydroxy-2-methylhept-2-en-4-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]([H])(O[H])[C@@]12C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O4/c1-17(2)15-22(31)26(34)18(3)19-11-14-29(7)20-9-10-23-27(4,5)24(32)12-13-28(23,6)21(20)16-25(33)30(19,29)8/h9,15,18-19,21,23-26,32-34H,10-14,16H2,1-8H3/t18-,19+,21+,23+,24-,25-,26+,28-,29-,30-/m1/s1

InChI Key

RWTYEJPLFNVDNC-RPZLLQROSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Walsura cochinchinensis	JEOL database	Han, M. -L., et al, J. Nat. Prod. 76, 1319 (2013)

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
Cholesterol
Cholesterol-skeleton
Cholestane-skeleton
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Bile acid, alcohol, or derivatives
22-hydroxysteroid
3-alpha-hydroxysteroid
Oxosteroid
3-hydroxy-delta-7-steroid
Hydroxysteroid
3-hydroxysteroid
12-hydroxysteroid
Steroid
Delta-7-steroid
Acyloin
Alpha,beta-unsaturated ketone
Acryloyl-group
Alpha-hydroxy ketone
Cyclic alcohol
Enone
Ketone
Secondary alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
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	4.91	ALOGPS
logP	4.91	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.17	ChemAxon
pKa (Strongest Basic)	-0.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	138.36 m³·mol⁻¹	ChemAxon
Polarizability	56.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

30824229

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71745148

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Suchaichit N, Kanokmedhakul K, Promgool T, Moosophon P, Chompoosor A, P Suchaichit N, Kanokmedhakul S: A new antibacterial tirucallane from Walsura trichostemon roots. Nat Prod Res. 2019 Sep 23:1-5. doi: 10.1080/14786419.2019.1669025. [PubMed:31544521 ]
Han ML, Shen Y, Wang GC, Leng Y, Zhang H, Yue JM: 11beta-HSD1 inhibitors from Walsura cochinchinensis. J Nat Prod. 2013 Jul 26;76(7):1319-27. doi: 10.1021/np400260g. Epub 2013 Jun 25. [PubMed:23795939 ]
Authors unspecified: Childhood Cancer Genomics (PDQ(R)): Health Professional Version. 2002. [PubMed:27466641 ]
Authors unspecified: Thyroid Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:29437326 ]
Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Han, M. -L., et al. (2013). Han, M. -L., et al, J. Nat. Prod. 76, 1319 (2013). J. Nat. Prod..

Showing NP-Card for 3-epimesendanin S (NP0043541)

MOL for NP0043541 (3-epimesendanin S)

3D MOL for NP0043541 (3-epimesendanin S)

3D SDF for NP0043541 (3-epimesendanin S)

3D-SDF for NP0043541 (3-epimesendanin S)

PDB for NP0043541 (3-epimesendanin S)

3D PDB for NP0043541 (3-epimesendanin S)

SMILES for NP0043541 (3-epimesendanin S)

INCHI for NP0043541 (3-epimesendanin S)

Structure for NP0043541 (3-epimesendanin S)

3D Structure for NP0043541 (3-epimesendanin S)