NP-MRD: Showing NP-Card for 3-{6-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetate (NP0154901)

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Record Information

Version

2.0

Created at

2022-09-02 11:53:02 UTC

Updated at

2022-09-02 11:53:02 UTC

NP-MRD ID

NP0154901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{6-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetate

Description

3-{6-[(3,5-Dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 3-{6-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetate is found in Actaea simplex. 3-{6-[(3,5-Dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171523542D          

 58 65  0  0  0  0            999 V2000
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4728    3.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210    4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697    4.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1339    4.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1751    5.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9223    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0216    0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -0.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6317    0.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074    2.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    0.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0044   -0.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8195    1.0691    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  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 31 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
 14 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
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 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 46 55  1  0  0  0  0
 55 56  1  0  0  0  0
 44 57  1  0  0  0  0
 39 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

126133  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004171523542D          

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M  END
> <DATABASE_ID>
NP0154901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(OC(C)=O)C1OC1(C)C)C1C(=O)C(O)C2(C)C3CCC4C5(CC35CCC12C)CCC(OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H68O15/c1-19(15-22(54-20(2)45)35-39(5,6)58-35)27-29(48)34(52)41(8)25-10-9-24-38(3,4)26(11-12-42(24)18-43(25,42)14-13-40(27,41)7)56-36-32(51)33(21(46)17-53-36)57-37-31(50)30(49)28(47)23(16-44)55-37/h19,21-28,30-37,44,46-47,49-52H,9-18H2,1-8H3

> <INCHI_KEY>
HPRHGTLPRJTVNM-UHFFFAOYSA-N

> <FORMULA>
C43H68O15

> <MOLECULAR_WEIGHT>
825.002

> <EXACT_MASS>
824.45582149

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
89.86707895657173

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{6-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetate

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.3854035909999998

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.403139439076615

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.915108592144072

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653348002

> <JCHEM_POLAR_SURFACE_AREA>
234.42999999999995

> <JCHEM_REFRACTIVITY>
202.25330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{6-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetate

> <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      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.212   6.125   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      16.157   7.340   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      17.683   7.130   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.577   8.767   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.106   7.762   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.890   8.707   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.317   9.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.394  10.825   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.788   9.741   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.147   2.112   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.374   0.232   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.888   1.089   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.105  -0.088   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.418  -1.536   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.934  -1.807   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.457  -3.256   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.927  -0.630   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.443  -0.901   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.436   0.276   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.912   1.725   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.905   2.902   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.382   4.350   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.866   4.621   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.421   2.631   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -8.414   3.808   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -7.944   1.183   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -9.460   0.911   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.952   0.005   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.475  -1.443   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.404   0.818   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -3.396   1.996   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9   11                                                       
CONECT   11   10    9   12   13                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2   15   36                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   36                                             
CONECT   20   19                                                            
CONECT   21   19   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   24   32   33                                             
CONECT   32   31   33                                                       
CONECT   33   32   21   31   34                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   14   19   37                                             
CONECT   37   36                                                            
CONECT   38   28   39                                                       
CONECT   39   38   40   57                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   57                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   55                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   46   56                                                  
CONECT   56   55                                                            
CONECT   57   44   39   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Value	Source
3-{6-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0,.0,.0,]octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetic acid	Generator
3-{6-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetic acid	Generator

Chemical Formula

C₄₃H₆₈O₁₅

Average Mass

825.0020 Da

Monoisotopic Mass

824.45582 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CC(OC(C)=O)C1OC1(C)C)C1C(=O)C(O)C2(C)C3CCC4C5(CC35CCC12C)CCC(OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)C4(C)C

InChI Identifier

InChI=1S/C43H68O15/c1-19(15-22(54-20(2)45)35-39(5,6)58-35)27-29(48)34(52)41(8)25-10-9-24-38(3,4)26(11-12-42(24)18-43(25,42)14-13-40(27,41)7)56-36-32(51)33(21(46)17-53-36)57-37-31(50)30(49)28(47)23(16-44)55-37/h19,21-28,30-37,44,46-47,49-52H,9-18H2,1-8H3

InChI Key

HPRHGTLPRJTVNM-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
Actaea simplex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Steroid ester
15-hydroxysteroid
Hydroxysteroid
Oxosteroid
16-oxosteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Oxacycle
Dialkyl ether
Organoheterocyclic compound
Oxirane
Ether
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
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	0.99	ALOGPS
logP	1.39	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	234.43 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	202.25 m³·mol⁻¹	ChemAxon
Polarizability	89.87 Å³	ChemAxon
Number of Rings	8	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

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

85143964

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{6-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetate (NP0154901)

MOL for NP0154901 (3-{6-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetate)

3D MOL for NP0154901 (3-{6-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetate)

3D SDF for NP0154901 (3-{6-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetate)

3D-SDF for NP0154901 (3-{6-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetate)

PDB for NP0154901 (3-{6-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetate)

3D PDB for NP0154901 (3-{6-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetate)

SMILES for NP0154901 (3-{6-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetate)

INCHI for NP0154901 (3-{6-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetate)

Structure for NP0154901 (3-{6-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetate)

3D Structure for NP0154901 (3-{6-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-1-(3,3-dimethyloxiran-2-yl)butyl acetate)