NP-MRD: Showing NP-Card for (2r,6r)-6-[(1r,3as,3br,4r,7r,9ar,9bs,11s,11ar)-7,11-dihydroxy-9a,11a-dimethyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate (NP0159153)

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Record Information

Version

2.0

Created at

2022-09-02 16:51:47 UTC

Updated at

2022-09-02 16:51:48 UTC

NP-MRD ID

NP0159153

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,6r)-6-[(1r,3as,3br,4r,7r,9ar,9bs,11s,11ar)-7,11-dihydroxy-9a,11a-dimethyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate

Description

Mosesin 5 belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (2r,6r)-6-[(1r,3as,3br,4r,7r,9ar,9bs,11s,11ar)-7,11-dihydroxy-9a,11a-dimethyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate is found in Pardachirus marmoratus. Based on a literature review very few articles have been published on Mosesin 5.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022218512D          

 45 49  0  0  1  0            999 V2000
   -1.9863   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -9.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -8.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -8.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8716   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -8.5007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7295   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -8.9132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5302   -9.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -9.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -9.1908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5567   -9.0192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8116   -8.2346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2596   -7.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -7.7930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9006   -7.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -8.5777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5846   -8.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -8.0631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0665   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6805   -7.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2325   -7.7200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0395   -7.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9776   -8.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -8.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9157   -9.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -9.6323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8538  -10.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058  -11.0300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.7648  -11.4716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5718  -11.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267  -10.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099  -12.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0619  -12.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029  -12.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4479  -13.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508  -11.8147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3439  -11.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  6  0  0  0
 18 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  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 17 33  1  0  0  0  0
 33 34  1  1  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
   11.1778    0.1616    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8615    0.2347   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9289    0.5386   -1.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6829   -0.0061    0.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715   -0.0232    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359   -1.1175   -0.8626 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8104   -1.1796   -2.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -1.2253   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -1.1606    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3690   -0.0127    0.5539 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4578   -1.1317    1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    2.9251    1.6541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2095    2.2980    2.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    4.2966    2.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934    5.4120    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451    5.3419    1.0148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6508    6.4230    0.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630    4.0659    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    2.9675    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847    1.7045   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    0.5183    0.5733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7247   -0.6270   -0.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738   -1.4422    0.4521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2563   -2.6744    0.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0
  2  1  1  0
  2  3  2  0
 22 13  1  0
 44 35  1  0
 22 16  1  0
 18 17  1  0
 24 31  1  0
  7 52  1  0
  7 53  1  0
  7 54  1  0
  6 51  1  1
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  1
 12 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  6
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  6
 17 71  1  1
 33 92  1  1
 32 90  1  0
 32 91  1  0
 30 89  1  0
 28 87  1  1
 29 88  1  0
 27 85  1  0
 27 86  1  0
 26 83  1  0
 26 84  1  0
 25 80  1  0
 25 81  1  0
 25 82  1  0
 18 72  1  6
 19 73  1  0
 19 74  1  0
 20 75  1  1
 21 76  1  0
 23 77  1  0
 23 78  1  0
 23 79  1  0
 35 93  1  1
 37 94  1  1
 38 95  1  0
 38 96  1  0
 39 97  1  0
 40 98  1  1
 41 99  1  0
 42100  1  6
 43101  1  0
 44102  1  6
 45103  1  0
  5 49  1  0
  5 50  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
M  END


  Mrv1652309022218512D          

 45 49  0  0  1  0            999 V2000
   -1.9863   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -9.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -8.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -8.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8716   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -8.5007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7295   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -8.9132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5302   -9.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -9.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -9.1908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5567   -9.0192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8116   -8.2346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2596   -7.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -7.7930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9006   -7.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -8.5777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5846   -8.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -8.0631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0665   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6805   -7.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2325   -7.7200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0395   -7.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9776   -8.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -8.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9157   -9.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -9.6323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8538  -10.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058  -11.0300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2128  -10.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7648  -11.4716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5718  -11.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267  -10.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099  -12.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0619  -12.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029  -12.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4479  -13.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508  -11.8147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3439  -11.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  6  0  0  0
 18 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  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 17 33  1  0  0  0  0
 33 34  1  1  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0159153

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](CC4=C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O10/c1-18(17-43-20(3)37)7-6-8-19(2)23-9-10-24-29-25(15-28(39)35(23,24)5)34(4)12-11-22(38)13-21(34)14-26(29)44-33-32(42)31(41)30(40)27(16-36)45-33/h13,18-19,22-33,36,38-42H,6-12,14-17H2,1-5H3/t18-,19-,22-,23-,24+,25+,26-,27-,28+,29+,30+,31+,32-,33-,34+,35-/m1/s1

> <INCHI_KEY>
AWUDYIJPKCHKGI-KFCRRLATSA-N

> <FORMULA>
C35H58O10

> <MOLECULAR_WEIGHT>
638.839

> <EXACT_MASS>
638.402998068

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
71.38031662740184

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6R)-6-[(1S,2R,5R,9R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-methylheptyl acetate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.0407855046666663

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200084523409572

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210547111528191

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3513830221882711

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
166.98700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6R)-6-[(1S,2R,5R,9R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-methylheptyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.708 -15.868   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.374 -16.638   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.374 -18.178   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.040 -15.868   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.293 -16.638   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.627 -15.868   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.627 -14.328   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.961 -16.638   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.294 -15.868   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.628 -16.638   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.962 -15.868   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.962 -14.328   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.295 -16.638   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.456 -18.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.963 -18.490   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.733 -17.156   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.239 -16.836   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.715 -15.371   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.685 -14.227   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.178 -14.547   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.148 -13.403   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.702 -16.012   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.558 -14.981   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.221 -15.051   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.191 -13.907   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.697 -13.586   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.204 -13.266   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.234 -14.411   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.740 -14.091   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.758 -15.875   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.252 -16.196   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.776 -17.660   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.270 -17.980   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.794 -19.445   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.824 -20.589   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.330 -20.269   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.361 -21.414   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.867 -21.093   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.343 -19.629   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.885 -22.878   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.916 -24.023   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.379 -23.198   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.903 -24.663   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.348 -22.054   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.842 -22.374   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   33                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   16   13   23                                             
CONECT   23   22                                                            
CONECT   24   18   25   26   31                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   24   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   17   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   35   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₈O₁₀

Average Mass

638.8390 Da

Monoisotopic Mass

638.40300 Da

IUPAC Name

(2R,6R)-6-[(1S,2R,5R,9R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-methylheptyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](CC4=C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(C)=O

InChI Identifier

InChI=1S/C35H58O10/c1-18(17-43-20(3)37)7-6-8-19(2)23-9-10-24-29-25(15-28(39)35(23,24)5)34(4)12-11-22(38)13-21(34)14-26(29)44-33-32(42)31(41)30(40)27(16-36)45-33/h13,18-19,22-33,36,38-42H,6-12,14-17H2,1-5H3/t18-,19-,22-,23-,24+,25+,26-,27-,28+,29+,30+,31+,32-,33-,34+,35-/m1/s1

InChI Key

AWUDYIJPKCHKGI-KFCRRLATSA-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
Pardachirus marmoratus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Steroidal glycoside
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Diterpenoid
3-alpha-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-4-steroid
Terpene glycoside
Delta-4-steroid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.19	ALOGPS
logP	2.04	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	166.99 m³·mol⁻¹	ChemAxon
Polarizability	71.38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

68027064

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101813582

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,6r)-6-[(1r,3as,3br,4r,7r,9ar,9bs,11s,11ar)-7,11-dihydroxy-9a,11a-dimethyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate (NP0159153)

MOL for NP0159153 ((2r,6r)-6-[(1r,3as,3br,4r,7r,9ar,9bs,11s,11ar)-7,11-dihydroxy-9a,11a-dimethyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)

3D MOL for NP0159153 ((2r,6r)-6-[(1r,3as,3br,4r,7r,9ar,9bs,11s,11ar)-7,11-dihydroxy-9a,11a-dimethyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)

3D SDF for NP0159153 ((2r,6r)-6-[(1r,3as,3br,4r,7r,9ar,9bs,11s,11ar)-7,11-dihydroxy-9a,11a-dimethyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)

3D-SDF for NP0159153 ((2r,6r)-6-[(1r,3as,3br,4r,7r,9ar,9bs,11s,11ar)-7,11-dihydroxy-9a,11a-dimethyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)

PDB for NP0159153 ((2r,6r)-6-[(1r,3as,3br,4r,7r,9ar,9bs,11s,11ar)-7,11-dihydroxy-9a,11a-dimethyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)

3D PDB for NP0159153 ((2r,6r)-6-[(1r,3as,3br,4r,7r,9ar,9bs,11s,11ar)-7,11-dihydroxy-9a,11a-dimethyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)

SMILES for NP0159153 ((2r,6r)-6-[(1r,3as,3br,4r,7r,9ar,9bs,11s,11ar)-7,11-dihydroxy-9a,11a-dimethyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)

INCHI for NP0159153 ((2r,6r)-6-[(1r,3as,3br,4r,7r,9ar,9bs,11s,11ar)-7,11-dihydroxy-9a,11a-dimethyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)

Structure for NP0159153 ((2r,6r)-6-[(1r,3as,3br,4r,7r,9ar,9bs,11s,11ar)-7,11-dihydroxy-9a,11a-dimethyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)

3D Structure for NP0159153 ((2r,6r)-6-[(1r,3as,3br,4r,7r,9ar,9bs,11s,11ar)-7,11-dihydroxy-9a,11a-dimethyl-4-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)