NP-MRD: Showing NP-Card for 14-hydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-9-one (NP0322918)

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Record Information

Version

2.0

Created at

2022-09-12 02:00:00 UTC

Updated at

2022-09-12 02:00:01 UTC

NP-MRD ID

NP0322918

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-hydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-9-one

Description

14-Hydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-9-one belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 14-hydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-9-one is found in Astragalus cicer. 14-Hydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-9-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181501442D          

 65 72  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7837    3.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6009    2.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1073    3.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9245    3.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7291    2.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4055    1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7163    0.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5882    1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819    0.9885    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
    8.0042    4.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619    4.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510    5.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3574    5.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    6.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292    6.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183    7.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9056    6.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0338    5.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    4.8094    0.0000 O   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
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2123   -0.3873    0.0000 O   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
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   -0.2241   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.4537    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
   -1.2877    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 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
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
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  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 51 52  1  0  0  0  0
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 31 53  1  0  0  0  0
 35 53  1  0  0  0  0
 53 54  1  0  0  0  0
 45 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
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 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 56 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

143150  0  0  0  0  0  0  0  0999 V2000
   12.4206    0.0359   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7762    0.8850    0.6081 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3886    0.9114    0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8358   -0.3645    0.5820 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4603   -0.2468    0.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1872   -2.1548   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -1.8381    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1010   -1.2218   -1.0974 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2400   -1.9898   -2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -1.1077   -1.0375 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2565   -0.0831   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805   -0.7063   -3.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9253    1.2752   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1957   -0.9276    1.9310 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


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> <DATABASE_ID>
NP0322918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)OC1OCC(O)C(O)C1O)C1C(O)CC2(C)C3CC(=O)C4C5(CC35CCC12C)CCC(OC1OC(C)C(O)C(O)C1O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H78O18/c1-20(9-10-28(64-41-37(59)34(56)32(54)25(17-48)62-41)43(5,6)65-39-35(57)31(53)24(51)18-60-39)29-23(50)16-45(8)26-15-22(49)38-42(3,4)27(63-40-36(58)33(55)30(52)21(2)61-40)11-12-47(38)19-46(26,47)14-13-44(29,45)7/h20-21,23-41,48,50-59H,9-19H2,1-8H3

> <INCHI_KEY>
DRKWAAMRSYYQHW-UHFFFAOYSA-N

> <FORMULA>
C47H78O18

> <MOLECULAR_WEIGHT>
931.123

> <EXACT_MASS>
930.518815672

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
101.00779731046245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-hydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-9-one

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.46005379999999835

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.208001286949898

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.761529483709307

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121825705726875

> <JCHEM_POLAR_SURFACE_AREA>
294.97999999999996

> <JCHEM_REFRACTIVITY>
226.37430000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-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  C   UNK     0      15.212   6.125   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      15.792   4.698   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      17.318   4.487   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.263   5.703   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      19.788   5.493   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.734   6.708   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      22.259   6.498   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      20.369   4.066   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      21.894   3.855   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      19.424   2.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      20.004   1.424   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.898   3.061   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.953   1.845   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.157   7.340   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.941   8.286   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.373   6.395   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.102   8.556   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.522   9.983   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.467  11.198   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.887  12.625   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.361  12.836   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.781  14.262   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.416  11.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.890  11.830   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.996  10.193   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.051   8.977   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.147   2.112   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.130  -0.723   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.888   1.089   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.105  -0.088   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -0.418  -1.536   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.574  -2.714   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.934  -1.807   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.457  -3.256   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.927  -0.630   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -4.443  -0.901   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -2.404   0.818   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -3.396   1.996   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    7   17                                                  
CONECT   17   16                                                            
CONECT   18    5   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29                                                            
CONECT   31    2   32   53                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37   53                                             
CONECT   36   35                                                            
CONECT   37   35   38   50                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   48                                                  
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46   55                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   41   49   50                                             
CONECT   49   48   50                                                       
CONECT   50   49   37   48   51                                             
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   31   35   54                                             
CONECT   54   53                                                            
CONECT   55   45   56                                                       
CONECT   56   55   57   64                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   56   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₈O₁₈

Average Mass

931.1230 Da

Monoisotopic Mass

930.51882 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)OC1OCC(O)C(O)C1O)C1C(O)CC2(C)C3CC(=O)C4C5(CC35CCC12C)CCC(OC1OC(C)C(O)C(O)C1O)C4(C)C

InChI Identifier

InChI=1S/C47H78O18/c1-20(9-10-28(64-41-37(59)34(56)32(54)25(17-48)62-41)43(5,6)65-39-35(57)31(53)24(51)18-60-39)29-23(50)16-45(8)26-15-22(49)38-42(3,4)27(63-40-36(58)33(55)30(52)21(2)61-40)11-12-47(38)19-46(26,47)14-13-44(29,45)7/h20-21,23-41,48,50-59H,9-19H2,1-8H3

InChI Key

DRKWAAMRSYYQHW-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
Astragalus cicer	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Monosaccharide
Oxane
1,2-diol
Hemiacetal
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
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	-0.18	ALOGPS
logP	-0.46	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	294.98 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	226.37 m³·mol⁻¹	ChemAxon
Polarizability	101.01 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

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 14-hydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-9-one (NP0322918)

MOL for NP0322918 (14-hydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-9-one)

3D MOL for NP0322918 (14-hydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-9-one)

3D SDF for NP0322918 (14-hydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-9-one)

3D-SDF for NP0322918 (14-hydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-9-one)

PDB for NP0322918 (14-hydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-9-one)

3D PDB for NP0322918 (14-hydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-9-one)

SMILES for NP0322918 (14-hydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-9-one)

INCHI for NP0322918 (14-hydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-9-one)

Structure for NP0322918 (14-hydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-9-one)

3D Structure for NP0322918 (14-hydroxy-7,7,12,16-tetramethyl-15-(6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-9-one)