NP-MRD: Showing NP-Card for (3r,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13br)-3,13-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]chrysen-9-one (NP0247798)

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Record Information

Version

2.0

Created at

2022-09-07 09:46:33 UTC

Updated at

2022-09-07 09:46:33 UTC

NP-MRD ID

NP0247798

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13br)-3,13-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]chrysen-9-one

Description

GLINOSIDE A belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30). (3r,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13br)-3,13-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]chrysen-9-one is found in Glinus oppositifolius. (3r,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13br)-3,13-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]chrysen-9-one was first documented in 2000 (PMID: 10865459). Based on a literature review very few articles have been published on GLINOSIDE A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072211462D          

 44 49  0  0  1  0            999 V2000
    4.5017    1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0293   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4091    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    1.0955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7593    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2043   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -1.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1312    0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4782   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1951    1.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087    0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    0.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.0579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1095    1.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3138    2.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    3.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3356    3.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    4.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    4.6486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2925    5.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    3.9405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1392    3.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    3.2199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3360    2.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    1.0830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2590    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 24  1  6  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  1  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 19 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
    4.9088   -2.1610    3.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -1.0208    2.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232    0.1365    3.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1925   -1.3989    1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8608   -2.3746    1.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914   -0.5183    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957    0.1964   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -0.6711    0.2652 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1160   -2.0054   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475   -0.6367    1.7618 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6705   -1.3984    2.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -0.5809    1.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -0.2727    0.4060 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7942   -1.5715   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815    0.0592   -0.2254 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5221    0.0973   -1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    1.3448   -2.0152 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4655    1.2994   -3.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    1.1305   -1.3372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7667    2.0375   -1.7134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6725    3.4322   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    2.0494   -3.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    2.3941   -3.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680    1.7480   -2.0882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8922    0.6413   -2.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389    2.5795   -1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    3.9381   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178    1.9611   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919    2.9747   -2.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    1.2289   -1.4152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0114    0.4659   -0.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2950   -0.8644   -0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -1.3669    0.1723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2862   -1.9210   -0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0243   -3.8437    0.3259 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4771    0.9366    0.1566 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1420    2.1224    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5694   -0.1809    3.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    1.0026    2.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 25 79  1  0
 23 77  1  0
 23 78  1  0
 22 75  1  0
 22 76  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 30 87  1  6
 31 88  1  1
 42 98  1  0
 42 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 19 71  1  6
 17 69  1  6
 18 70  1  0
 16 67  1  0
 16 68  1  0
 15 66  1  1
  9 55  1  0
  9 56  1  0
  9 57  1  0
  7 53  1  0
  7 54  1  0
  6 51  1  0
  6 52  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
 10 58  1  6
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 14 63  1  0
 14 64  1  0
 14 65  1  0
 33 89  1  1
 35 90  1  0
 35 91  1  0
 36 92  1  6
 37 93  1  0
 38 94  1  6
 39 95  1  0
 40 96  1  1
 41 97  1  0
M  END


  Mrv1652309072211462D          

 44 49  0  0  1  0            999 V2000
    4.5017    1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0293   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4091    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    1.0955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7593    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2043   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -1.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1312    0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4782   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1951    1.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087    0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    0.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.0579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1095    1.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3138    2.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    3.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3356    3.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    4.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    4.6486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2925    5.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    3.9405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1392    3.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    3.2199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3360    2.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    1.0830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2590    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 24  1  6  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  1  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 19 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0247798

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O9/c1-29(2)21-9-12-33(7)22(31(21,5)11-10-23(29)38)15-18(36)26-32(6)13-14-35(42,30(3,4)41)27(32)20(16-34(26,33)8)44-28-25(40)24(39)19(37)17-43-28/h18-22,24-28,36-37,39-42H,9-17H2,1-8H3/t18?,19-,20-,21-,22+,24-,25+,26+,27+,28+,31-,32+,33+,34+,35+/m0/s1

> <INCHI_KEY>
OVMLNCJTSINJFE-YQVZWIKKSA-N

> <FORMULA>
C35H58O9

> <MOLECULAR_WEIGHT>
622.84

> <EXACT_MASS>
622.408083448

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
69.8265926896523

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,6R,9R,10R,13R,14R,19R)-6,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethyl-4-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one

> <JCHEM_LOGP>
2.1682394369999978

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.104470651527862

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212911145604057

> <JCHEM_PKA_STRONGEST_BASIC>
-0.25690597011321736

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
163.05570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,6R,9R,10R,13R,14R,19R)-6,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethyl-4-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       8.403   3.628   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.694   2.115   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.133   2.664   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.484   0.793   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.024   0.817   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.734  -0.552   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.194  -0.575   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.404   0.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.655  -0.599   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.154   2.092   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.364   3.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.824   3.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.074   2.045   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.284   3.367   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.864   0.723   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.115  -0.622   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.575  -0.645   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.825  -1.991   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.785   0.676   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.245   0.653   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.893  -0.744   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.768  -0.507   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.184   0.098   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.047   1.632   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.231   3.161   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.586   1.608   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.610   3.148   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.563   0.068   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.126   1.585   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.545   1.975   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.204   3.320   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.586   4.642   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.164   5.987   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.626   7.309   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.123   8.654   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.663   8.677   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.413  10.023   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.453   7.356   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.993   7.379   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.704   6.010   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.494   4.689   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.744   3.343   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.534   2.022   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.350   3.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   10                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   15                                             
CONECT    9    8                                                            
CONECT   10    8    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   43                                             
CONECT   14   13                                                            
CONECT   15   13    8   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   43                                                  
CONECT   20   19   21   22   30                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   30                                             
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   24   20   31                                                  
CONECT   31   30   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33   41                                                  
CONECT   41   40                                                            
CONECT   42   31   43                                                       
CONECT   43   42   19   13   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₈O₉

Average Mass

622.8400 Da

Monoisotopic Mass

622.40808 Da

IUPAC Name

(1R,2R,4S,5S,6R,9R,10R,13R,14R,19R)-6,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethyl-4-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@@]1(O)CC[C@@]2(C)[C@H]1[C@H](C[C@]1(C)[C@@H]2C(O)C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]12C)O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H58O9/c1-29(2)21-9-12-33(7)22(31(21,5)11-10-23(29)38)15-18(36)26-32(6)13-14-35(42,30(3,4)41)27(32)20(16-34(26,33)8)44-28-25(40)24(39)19(37)17-43-28/h18-22,24-28,36-37,39-42H,9-17H2,1-8H3/t18?,19-,20-,21-,22+,24-,25+,26+,27+,28+,31-,32+,33+,34+,35+/m0/s1

InChI Key

OVMLNCJTSINJFE-YQVZWIKKSA-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
Mollugo oppositifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Hopanoids

Direct Parent

Hopanoids

Alternative Parents

Substituents

Triterpenoid
Hopane-skeleton
20-hydroxysteroid
7-hydroxysteroid
17-hydroxysteroid
Hydroxysteroid
Steroid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	2.17	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	163.06 m³·mol⁻¹	ChemAxon
Polarizability	69.83 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101044415

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Traore F, Faure R, Ollivier E, Gasquet M, Azas N, Debrauwer L, Keita A, Timon-David P, Balansard G: Structure and antiprotozoal activity of triterpenoid saponins from Glinus oppositifolius. Planta Med. 2000 May;66(4):368-71. doi: 10.1055/s-2000-8551. [PubMed:10865459 ]
LOTUS database [Link]

Showing NP-Card for (3r,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13br)-3,13-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]chrysen-9-one (NP0247798)

MOL for NP0247798 ((3r,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13br)-3,13-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]chrysen-9-one)

3D MOL for NP0247798 ((3r,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13br)-3,13-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]chrysen-9-one)

3D SDF for NP0247798 ((3r,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13br)-3,13-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]chrysen-9-one)

3D-SDF for NP0247798 ((3r,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13br)-3,13-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]chrysen-9-one)

PDB for NP0247798 ((3r,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13br)-3,13-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]chrysen-9-one)

3D PDB for NP0247798 ((3r,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13br)-3,13-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]chrysen-9-one)

SMILES for NP0247798 ((3r,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13br)-3,13-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]chrysen-9-one)

INCHI for NP0247798 ((3r,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13br)-3,13-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]chrysen-9-one)

Structure for NP0247798 ((3r,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13br)-3,13-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]chrysen-9-one)

3D Structure for NP0247798 ((3r,3as,4s,5ar,5br,7ar,11ar,11br,13ar,13br)-3,13-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]chrysen-9-one)