NP-MRD: Showing NP-Card for 6-[(6-{[3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-methoxy-2-methyloxan-3-ol (NP0304102)

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Record Information

Version

2.0

Created at

2022-09-10 18:57:01 UTC

Updated at

2022-09-10 18:57:01 UTC

NP-MRD ID

NP0304102

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(6-{[3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-methoxy-2-methyloxan-3-ol

Description

6-{[11-Hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-3-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyloxan-4-ol 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. 6-[(6-{[3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-methoxy-2-methyloxan-3-ol is found in Hemidesmus indicus. 6-{[11-Hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-3-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-methyloxan-4-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171504462D          

 43 48  0  0  0  0            999 V2000
   -0.9961   -8.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -8.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -7.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -6.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -6.0873    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
   -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
   -2.0022   -3.2741    0.0000 C   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
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   -0.4355   -7.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -7.9795    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  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
  8 10  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 35  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
  7 37  1  0  0  0  0
 37 38  1  0  0  0  0
  5 39  1  0  0  0  0
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 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

     RDKit          3D

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 15 61  1  0
 17 62  1  0
 17 63  1  0
 17 64  1  0
 22 69  1  1
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  1
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 34 87  1  0
 21 68  1  1
 20 66  1  0
 20 67  1  0
 19 65  1  0
 35 88  1  0
 35 89  1  0
 28 78  1  6
 29 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 40 94  1  6
 41 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  1
 43 99  1  0
M  END


  Mrv1533004171504462D          

 43 48  0  0  0  0            999 V2000
   -0.9961   -8.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -8.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -7.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -6.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -6.0873    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
   -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
   -2.0022   -3.2741    0.0000 C   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
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 O   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
    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
    1.2463   -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
    5.2939   -0.8571    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
    6.1111   -0.9700    0.0000 O   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
   -0.9385   -4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -5.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552   -6.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -6.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355   -7.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -7.9795    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  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
  7 37  1  0  0  0  0
 37 38  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304102

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2C(C)OC(CC2O)OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CC=C3C2)C(C)O)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O9/c1-18(35)23-11-14-34(38)25-8-7-21-15-22(9-12-32(21,4)24(25)10-13-33(23,34)5)42-28-16-26(36)31(20(3)41-28)43-29-17-27(39-6)30(37)19(2)40-29/h7,18-20,22-31,35-38H,8-17H2,1-6H3

> <INCHI_KEY>
FCZFGBTYSWHVDC-UHFFFAOYSA-N

> <FORMULA>
C34H56O9

> <MOLECULAR_WEIGHT>
608.813

> <EXACT_MASS>
608.392433383

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
68.9678402834258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(4-hydroxy-6-{[11-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-2-methyloxan-3-yl)oxy]-4-methoxy-2-methyloxan-3-ol

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.289062887666667

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.81059105805424

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.098448978992419

> <JCHEM_PKA_STRONGEST_BASIC>
-2.690494782402209

> <JCHEM_POLAR_SURFACE_AREA>
127.07000000000002

> <JCHEM_REFRACTIVITY>
159.70490000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(4-hydroxy-6-{[11-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-2-methyloxan-3-yl)oxy]-4-methoxy-2-methyloxan-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -1.859 -16.614   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.852 -15.437   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.329 -13.989   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.322 -12.811   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.798 -11.363   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.791 -10.186   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.268  -8.737   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.261  -7.560   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.777  -7.831   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.737  -6.112   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.221  -5.841   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.505  -5.709   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.302  -0.173   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.407  -1.811   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.229  -7.018   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.752  -8.466   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.759  -9.644   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.282 -11.092   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.290 -12.269   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.226 -11.998   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.813 -13.718   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.180 -14.895   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   37                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   36                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   31                                             
CONECT   17   16                                                            
CONECT   18   16   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   26                                             
CONECT   22   21                                                            
CONECT   23   21   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   18   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   16   32                                                  
CONECT   32   31   13                                                       
CONECT   33   23   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   11   37                                                       
CONECT   37   36    7   38                                                  
CONECT   38   37                                                            
CONECT   39    5   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    3   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₆O₉

Average Mass

608.8130 Da

Monoisotopic Mass

608.39243 Da

IUPAC Name

6-[(4-hydroxy-6-{[11-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-2-methyloxan-3-yl)oxy]-4-methoxy-2-methyloxan-3-ol

Traditional Name

6-[(4-hydroxy-6-{[11-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-2-methyloxan-3-yl)oxy]-4-methoxy-2-methyloxan-3-ol

CAS Registry Number

Not Available

SMILES

COC1CC(OC2C(C)OC(CC2O)OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CC=C3C2)C(C)O)OC(C)C1O

InChI Identifier

InChI=1S/C34H56O9/c1-18(35)23-11-14-34(38)25-8-7-21-15-22(9-12-32(21,4)24(25)10-13-33(23,34)5)42-28-16-26(36)31(20(3)41-28)43-29-17-27(39-6)30(37)19(2)40-29/h7,18-20,22-31,35-38H,8-17H2,1-6H3

InChI Key

FCZFGBTYSWHVDC-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
Hemidesmus indicus	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

Steroidal glycoside
20-hydroxysteroid
Pregnane-skeleton
14-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Dialkyl ether
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
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	2.33	ALOGPS
logP	3.29	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.1	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	159.7 m³·mol⁻¹	ChemAxon
Polarizability	68.97 Å³	ChemAxon
Number of Rings	6	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 6-[(6-{[3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-methoxy-2-methyloxan-3-ol (NP0304102)

MOL for NP0304102 (6-[(6-{[3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-methoxy-2-methyloxan-3-ol)

3D MOL for NP0304102 (6-[(6-{[3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-methoxy-2-methyloxan-3-ol)

3D SDF for NP0304102 (6-[(6-{[3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-methoxy-2-methyloxan-3-ol)

3D-SDF for NP0304102 (6-[(6-{[3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-methoxy-2-methyloxan-3-ol)

PDB for NP0304102 (6-[(6-{[3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-methoxy-2-methyloxan-3-ol)

3D PDB for NP0304102 (6-[(6-{[3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-methoxy-2-methyloxan-3-ol)

SMILES for NP0304102 (6-[(6-{[3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-methoxy-2-methyloxan-3-ol)

INCHI for NP0304102 (6-[(6-{[3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-methoxy-2-methyloxan-3-ol)

Structure for NP0304102 (6-[(6-{[3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-methoxy-2-methyloxan-3-ol)

3D Structure for NP0304102 (6-[(6-{[3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-methoxy-2-methyloxan-3-ol)