NP-MRD: Showing NP-Card for [(6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl]oxysulfonic acid (NP0300737)

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Record Information

Version

2.0

Created at

2022-09-10 13:18:15 UTC

Updated at

2022-09-10 13:18:15 UTC

NP-MRD ID

NP0300737

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl]oxysulfonic acid

Description

CHEMBL457634 belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Thus, CHEMBL457634 is considered to be a steroid conjugate. [(6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl]oxysulfonic acid is found in Squalus acanthias. Based on a literature review very few articles have been published on CHEMBL457634.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102215182D          

 44 47  0  0  1  0            999 V2000
   -6.1837    8.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357    7.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5427    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7976    8.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6046    8.6170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4116    8.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7761    7.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4331    9.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4808    6.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0328    6.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6738    6.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189    5.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119    5.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0599    6.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    4.7924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8419    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    3.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6586    5.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  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  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 29 40  1  0  0  0  0
 41 40  1  6  0  0  0
 25 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
   -9.8839   -0.0666   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8017    0.7729    0.3159 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0496    0.5156    1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0993   -0.8670    1.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4086   -1.3679    2.2336 S   0  0  0  0  0  6  0  0  0  0  0  0
  -13.0585   -2.5213    1.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0244   -1.7815    3.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4776   -0.0668    2.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6143    0.2759    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7514   -0.1326    2.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2567    0.2985    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0862    0.5522    0.4250 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.4539    1.6700   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    1.5336    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233    0.8364   -0.1615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8735    1.5004   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    0.3011   -1.0207 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2825    0.7052   -2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    1.2625   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583    1.1563   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562   -0.2612   -0.6931 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6509   -0.3636   -1.0726 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1517   -1.6647   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880   -1.7192   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3613   -0.6273   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2534   -0.9354    0.8734 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8043   -0.1728    1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459   -0.1130    2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1301    0.3933    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5978    0.4477    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3912    0.9468    0.4774 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -1.1749   -1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 18  1  0
 20 19  1  0
 25 41  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 13 56  1  6
 12 54  1  0
 12 55  1  0
 11 52  1  0
 11 53  1  0
  2 48  1  6
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 49  1  0
  3 50  1  0
  8 51  1  0
 15 60  1  1
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  1
 19 66  1  6
 43106  1  6
 44107  1  0
 42104  1  0
 42105  1  0
 41103  1  1
 40101  1  0
 40102  1  0
 29 82  1  1
 28 80  1  0
 28 81  1  0
 27 78  1  0
 27 79  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 20 67  1  1
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 30 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  0
 37 96  1  0
 38 97  1  0
 38 98  1  0
 39 99  1  0
 39100  1  0
M  END


  Mrv1652309102215182D          

 44 47  0  0  1  0            999 V2000
   -6.1837    8.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357    7.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5427    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7976    8.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6046    8.6170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4116    8.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7761    7.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4331    9.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4808    6.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0328    6.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6738    6.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189    5.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119    5.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0599    6.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    4.7924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8419    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    3.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6586    5.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  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  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 29 40  1  0  0  0  0
 41 40  1  6  0  0  0
 25 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0300737

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCC(=O)C(C)COS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NCCCNCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C34H63N3O6S/c1-23(8-11-30(38)24(2)22-43-44(40,41)42)27-9-10-28-32-29(13-15-34(27,28)4)33(3)14-12-26(20-25(33)21-31(32)39)37-19-7-18-36-17-6-5-16-35/h23-29,31-32,36-37,39H,5-22,35H2,1-4H3,(H,40,41,42)/t23-,24?,25-,26+,27-,28+,29+,31-,32+,33+,34-/m1/s1

> <INCHI_KEY>
FPONVJDJOHMLCJ-ZTGGERBASA-N

> <FORMULA>
C34H63N3O6S

> <MOLECULAR_WEIGHT>
641.95

> <EXACT_MASS>
641.443757935

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.19360488833722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methyl-3-oxoheptyl]oxy}sulfonic acid

> <JCHEM_LOGP>
2.347191784339977

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.79791945009488

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.623578752108381

> <JCHEM_PKA_STRONGEST_BASIC>
10.894395664419942

> <JCHEM_POLAR_SURFACE_AREA>
150.98000000000002

> <JCHEM_REFRACTIVITY>
175.27450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methyl-3-oxoheptyl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.543  15.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.573  13.980   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.080  14.300   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -14.556  15.765   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0     -16.062  16.085   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0     -17.568  16.405   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0     -16.382  14.579   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -15.742  17.591   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -12.097  12.516   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -13.128  11.371   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -10.591  12.195   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.115  10.731   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.609  10.411   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.578  11.555   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.133   8.946   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.038   7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.133   6.454   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.829  10.002   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      13.337   4.620   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    2   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   43                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   15   24                                             
CONECT   24   23                                                            
CONECT   25   20   26   27   41                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   29   41                                                       
CONECT   41   40   25   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   19   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₆₃N₃O₆S

Average Mass

641.9500 Da

Monoisotopic Mass

641.44376 Da

IUPAC Name

{[(6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methyl-3-oxoheptyl]oxy}sulfonic acid

Traditional Name

[(6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methyl-3-oxoheptyl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CCC(=O)C(C)COS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NCCCNCCCCN

InChI Identifier

InChI=1S/C34H63N3O6S/c1-23(8-11-30(38)24(2)22-43-44(40,41)42)27-9-10-28-32-29(13-15-34(27,28)4)33(3)14-12-26(20-25(33)21-31(32)39)37-19-7-18-36-17-6-5-16-35/h23-29,31-32,36-37,39H,5-22,35H2,1-4H3,(H,40,41,42)/t23-,24?,25-,26+,27-,28+,29+,31-,32+,33+,34-/m1/s1

InChI Key

FPONVJDJOHMLCJ-ZTGGERBASA-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
Squalus acanthias	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

24-oxosteroid
Monohydroxy bile acid, alcohol, or derivatives
Sulfated steroid skeleton
Pregnane-type alkaloid
Steroidal alkaloid
Hydroxysteroid
Oxosteroid
7-hydroxysteroid
Azasteroid
Alkaloid or derivatives
Sulfate-ester
Sulfuric acid monoester
Sulfuric acid ester
Alkyl sulfate
Cyclic alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Ketone
Secondary amine
Secondary aliphatic amine
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Primary aliphatic amine
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Primary amine
Carbonyl group
Amine
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.35	ChemAxon
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	10.89	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	150.98 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	175.27 m³·mol⁻¹	ChemAxon
Polarizability	77.19 Å³	ChemAxon
Number of Rings	4	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

8969529

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10794221

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl]oxysulfonic acid (NP0300737)

MOL for NP0300737 ([(6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl]oxysulfonic acid)

3D MOL for NP0300737 ([(6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl]oxysulfonic acid)

3D SDF for NP0300737 ([(6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl]oxysulfonic acid)

3D-SDF for NP0300737 ([(6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl]oxysulfonic acid)

PDB for NP0300737 ([(6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl]oxysulfonic acid)

3D PDB for NP0300737 ([(6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl]oxysulfonic acid)

SMILES for NP0300737 ([(6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl]oxysulfonic acid)

INCHI for NP0300737 ([(6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl]oxysulfonic acid)

Structure for NP0300737 ([(6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl]oxysulfonic acid)

3D Structure for NP0300737 ([(6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl]oxysulfonic acid)