NP-MRD: Showing NP-Card for 1-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-[(3,4,5-trimethoxyoxan-2-yl)oxy]-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6-tetrol (NP0277296)

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Record Information

Version

2.0

Created at

2022-09-09 01:52:39 UTC

Updated at

2022-09-09 01:52:39 UTC

NP-MRD ID

NP0277296

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-[(3,4,5-trimethoxyoxan-2-yl)oxy]-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6-tetrol

Description

14-(7-Hydroxy-5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-5-[(3,4,5-trimethoxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-6,8,10,12-tetrol belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. 1-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-[(3,4,5-trimethoxyoxan-2-yl)oxy]-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6-tetrol is found in Henricia sanguinolenta. 14-(7-Hydroxy-5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-5-[(3,4,5-trimethoxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-6,8,10,12-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506512D          

 46 50  0  0  0  0            999 V2000
   -2.8431   -5.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0022   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3749   -4.9711    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
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 31  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
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 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  6 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 44  3  1  0
 39  8  1  0
 38 11  1  0
 33 13  1  0
 32 16  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  1
  4 51  1  0
  4 52  1  0
  6 53  1  6
  8 54  1  6
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  6
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 17 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  1
 29 88  1  0
 29 89  1  0
 30 90  1  1
 31 91  1  0
 32 92  1  6
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  6
 37 97  1  0
 38 98  1  6
 39 99  1  1
 40100  1  0
 19 71  1  6
 20 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 22 76  1  0
 23 77  1  6
 24 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  6
 26 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 41101  1  1
 43102  1  0
 43103  1  0
 43104  1  0
 44105  1  6
 46106  1  0
 46107  1  0
 46108  1  0
M  END


  Mrv1533004241506512D          

 46 50  0  0  0  0            999 V2000
   -2.8431   -5.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   -3.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -3.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -4.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -3.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848    1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503    2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    2.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -2.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -2.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -4.9711    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 31  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0277296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1COC(OC2CCC3(C)C4CCC5(C)C(CC(O)C5C4(O)CC(O)C3C2O)C(C)C=CC(C)C(C)CO)C(OC)C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O10/c1-19(21(3)17-37)9-10-20(2)22-15-23(38)32-34(22,4)14-12-27-35(5)13-11-25(29(40)28(35)24(39)16-36(27,32)41)46-33-31(44-8)30(43-7)26(42-6)18-45-33/h9-10,19-33,37-41H,11-18H2,1-8H3

> <INCHI_KEY>
XCYCRCOUYTYMIM-UHFFFAOYSA-N

> <FORMULA>
C36H62O10

> <MOLECULAR_WEIGHT>
654.882

> <EXACT_MASS>
654.434298196

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
75.67394699452599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-5-[(3,4,5-trimethoxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-6,8,10,12-tetrol

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.9543526243333356

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.181452834511461

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.613075926165738

> <JCHEM_PKA_STRONGEST_BASIC>
-1.572833341864107

> <JCHEM_POLAR_SURFACE_AREA>
147.29999999999998

> <JCHEM_REFRACTIVITY>
173.89819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-5-[(3,4,5-trimethoxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-6,8,10,12-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -5.307 -10.457   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.791 -10.186   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.268  -8.737   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.752  -8.466   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.229  -7.018   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.221  -5.841   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.040  -6.698   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.351  -5.663   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.796  -7.653   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.287  -6.747   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.407  -1.811   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.302  -0.173   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.247   1.042   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.666   2.469   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.612   3.685   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.141   2.679   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.196   1.464   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.561   4.106   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.506   5.322   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.737  -6.112   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.730  -4.934   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.246  -5.205   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.261  -7.560   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.777  -7.831   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.300  -9.279   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   28                                             
CONECT   12   11                                                            
CONECT   13   11   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   22                                             
CONECT   17   16                                                            
CONECT   18   16   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   16   23                                                  
CONECT   23   22   13   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   11   29                                                  
CONECT   29   28    8   30                                                  
CONECT   30   29                                                            
CONECT   31   18   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41    6   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41    3   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₂O₁₀

Average Mass

654.8820 Da

Monoisotopic Mass

654.43430 Da

IUPAC Name

14-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-5-[(3,4,5-trimethoxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-6,8,10,12-tetrol

Traditional Name

14-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-5-[(3,4,5-trimethoxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-6,8,10,12-tetrol

CAS Registry Number

Not Available

SMILES

COC1COC(OC2CCC3(C)C4CCC5(C)C(CC(O)C5C4(O)CC(O)C3C2O)C(C)C=CC(C)C(C)CO)C(OC)C1OC

InChI Identifier

InChI=1S/C36H62O10/c1-19(21(3)17-37)9-10-20(2)22-15-23(38)32-34(22,4)14-12-27-35(5)13-11-25(29(40)28(35)24(39)16-36(27,32)41)46-33-31(44-8)30(43-7)26(42-6)18-45-33/h9-10,19-33,37-41H,11-18H2,1-8H3

InChI Key

XCYCRCOUYTYMIM-UHFFFAOYSA-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
Henricia sanguinolenta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Substituents

Ergostane-skeleton
26-hydroxysteroid
Steroidal glycoside
4-hydroxysteroid
6-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Oxane
Monosaccharide
Fatty acyl
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Dialkyl ether
Ether
Acetal
Oxacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Primary 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	1.85	ALOGPS
logP	1.95	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.61	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	147.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	173.9 m³·mol⁻¹	ChemAxon
Polarizability	75.67 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-[(3,4,5-trimethoxyoxan-2-yl)oxy]-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6-tetrol (NP0277296)

MOL for NP0277296 (1-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-[(3,4,5-trimethoxyoxan-2-yl)oxy]-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6-tetrol)

3D MOL for NP0277296 (1-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-[(3,4,5-trimethoxyoxan-2-yl)oxy]-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6-tetrol)

3D SDF for NP0277296 (1-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-[(3,4,5-trimethoxyoxan-2-yl)oxy]-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6-tetrol)

3D-SDF for NP0277296 (1-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-[(3,4,5-trimethoxyoxan-2-yl)oxy]-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6-tetrol)

PDB for NP0277296 (1-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-[(3,4,5-trimethoxyoxan-2-yl)oxy]-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6-tetrol)

3D PDB for NP0277296 (1-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-[(3,4,5-trimethoxyoxan-2-yl)oxy]-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6-tetrol)

SMILES for NP0277296 (1-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-[(3,4,5-trimethoxyoxan-2-yl)oxy]-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6-tetrol)

INCHI for NP0277296 (1-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-[(3,4,5-trimethoxyoxan-2-yl)oxy]-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6-tetrol)

Structure for NP0277296 (1-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-[(3,4,5-trimethoxyoxan-2-yl)oxy]-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6-tetrol)

3D Structure for NP0277296 (1-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-[(3,4,5-trimethoxyoxan-2-yl)oxy]-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6-tetrol)