NP-MRD: Showing NP-Card for (3-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate (NP0270894)

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Record Information

Version

2.0

Created at

2022-09-08 16:59:59 UTC

Updated at

2022-09-08 16:59:59 UTC

NP-MRD ID

NP0270894

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate

Description

(3-Hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. (3-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate is found in Dracaena arborea. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative (3-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506032D          

 65 73  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2223   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3584   -5.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1820   -4.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6353   -5.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5523   -4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3759   -4.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4589   -5.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9123   -6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5420   -7.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7359   -6.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1892   -6.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1062   -5.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0231   -4.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7390   -1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9154   -1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1093   -0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6560   -0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9329   -0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3032    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3862   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2098   -1.3521    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
  2  7  1  0  0  0  0
  5  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 12 22  1  0  0  0  0
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 25 27  1  0  0  0  0
  9 27  1  0  0  0  0
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  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 48 50  1  0  0  0  0
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 42 54  1  0  0  0  0
 32 54  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

139147  0  0  0  0  0  0  0  0999 V2000
   -2.1965   -6.0859    3.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -4.6976    4.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3109   -1.4619    2.6136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5545   -0.1533    2.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    0.6116    1.8446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0796    0.2363    1.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246    1.2368    1.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0059    0.8470    2.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241506032D          

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M  END
> <DATABASE_ID>
NP0270894

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2(CCC(C)CO2)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12O)OC1OC(COC(C)=O)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O18/c1-20-10-15-46(58-18-20)23(4)47(56)31(65-46)17-29-27-9-8-25-16-26(11-13-44(25,6)28(27)12-14-45(29,47)7)61-43-40(64-42-38(55)36(53)33(50)22(3)60-42)39(34(51)30(62-43)19-57-24(5)48)63-41-37(54)35(52)32(49)21(2)59-41/h8,20-23,26-43,49-56H,9-19H2,1-7H3

> <INCHI_KEY>
QDDSBAJXSRKHDX-UHFFFAOYSA-N

> <FORMULA>
C47H74O18

> <MOLECULAR_WEIGHT>
927.091

> <EXACT_MASS>
926.487515543

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
100.01155324749409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.4853844366666706

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.33972848076245

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.867685459242441

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6084076074852627

> <JCHEM_POLAR_SURFACE_AREA>
261.97999999999996

> <JCHEM_REFRACTIVITY>
224.50620000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate

> <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       8.032  -6.134   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.615  -4.193   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.048  -6.825   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.822  -7.282   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.454  -7.989   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      26.647  -6.742   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.956  -8.118   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      26.802  -9.405   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.111 -10.781   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      24.574 -10.870   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      23.728  -9.584   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      24.419  -8.208   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      22.190  -9.673   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.340  -9.315   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      29.186 -10.602   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      29.031  -7.939   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      30.568  -7.850   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      31.415  -9.136   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      30.723 -10.512   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      31.570 -11.799   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      30.878 -13.175   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.107 -11.710   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      33.953 -12.996   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      33.798 -10.333   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      35.336 -10.244   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      32.952  -9.047   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      33.643  -7.671   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      28.185  -6.652   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      28.876  -5.276   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      28.030  -3.990   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      26.492  -4.079   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      25.646  -2.792   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      24.109  -2.882   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.337  -1.416   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      25.491  -0.129   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      27.875  -1.327   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      28.566   0.050   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      28.721  -2.613   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      30.258  -2.524   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8   29                                             
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   12   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   11   26   27                                             
CONECT   26   25                                                            
CONECT   27   25    9   28   29                                             
CONECT   28   27                                                            
CONECT   29   27    5   30                                                  
CONECT   30   29                                                            
CONECT   31   17   32                                                       
CONECT   32   31   33   54                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   34   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   54                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   44   53                                                  
CONECT   53   52                                                            
CONECT   54   42   32   55                                                  
CONECT   55   54   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  146    0
END

View in JSmol

Synonyms

Value	Source
(3-Hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0,.0,.0,]icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetic acid	Generator
(3-Hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetic acid	Generator

Chemical Formula

C₄₇H₇₄O₁₈

Average Mass

927.0910 Da

Monoisotopic Mass

926.48752 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2(CCC(C)CO2)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12O)OC1OC(COC(C)=O)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C47H74O18/c1-20-10-15-46(58-18-20)23(4)47(56)31(65-46)17-29-27-9-8-25-16-26(11-13-44(25,6)28(27)12-14-45(29,47)7)61-43-40(64-42-38(55)36(53)33(50)22(3)60-42)39(34(51)30(62-43)19-57-24(5)48)63-41-37(54)35(52)32(49)21(2)59-41/h8,20-23,26-43,49-56H,9-19H2,1-7H3

InChI Key

QDDSBAJXSRKHDX-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
Dracaena arborea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
Oligosaccharide
Hydroxysteroid
17-hydroxysteroid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
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	1.91	ALOGPS
logP	1.49	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	261.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	224.51 m³·mol⁻¹	ChemAxon
Polarizability	100.01 Å³	ChemAxon
Number of Rings	9	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 (3-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate (NP0270894)

MOL for NP0270894 ((3-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)

3D MOL for NP0270894 ((3-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)

3D SDF for NP0270894 ((3-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)

3D-SDF for NP0270894 ((3-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)

PDB for NP0270894 ((3-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)

3D PDB for NP0270894 ((3-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)

SMILES for NP0270894 ((3-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)

INCHI for NP0270894 ((3-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)

Structure for NP0270894 ((3-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)

3D Structure for NP0270894 ((3-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy}-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate)