NP-MRD: Showing NP-Card for [3-(acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-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-16'-oloxy}oxan-2-yl]methyl acetate (NP0240459)

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Record Information

Version

2.0

Created at

2022-09-07 00:17:01 UTC

Updated at

2022-09-07 00:17:01 UTC

NP-MRD ID

NP0240459

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3-(acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-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-16'-oloxy}oxan-2-yl]methyl acetate

Description

[3-(Acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-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-16'-oloxy}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. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. [3-(acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-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-16'-oloxy}oxan-2-yl]methyl acetate is found in Ruscus aculeatus. [3-(Acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-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-16'-oloxy}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


  Mrv1533004231520362D          

 69 77  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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    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4343   -4.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8876   -5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7112   -5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1645   -5.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9881   -5.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3584   -5.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0815   -4.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2754   -3.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5245   -7.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7767   -7.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4065   -8.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8598   -8.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3059   -7.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0187   -9.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720  -10.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2956  -10.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -9.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8248  -10.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7418   -9.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9181   -9.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6587   -7.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998   -6.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465   -6.0631    0.0000 O   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
   10.5276   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  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
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 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 22 37  1  0  0  0  0
 37 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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 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
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 54 56  1  0  0  0  0
 47 56  1  0  0  0  0
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 45 58  1  0  0  0  0
 39 58  1  0  0  0  0
 58 59  1  0  0  0  0
 20 60  1  0  0  0  0
 15 60  1  0  0  0  0
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 60 62  1  0  0  0  0
 12 62  1  0  0  0  0
 62 63  1  0  0  0  0
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 11 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
  9 67  1  0  0  0  0
 67 68  1  0  0  0  0
  5 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END

     RDKit          3D

145153  0  0  0  0  0  0  0  0999 V2000
   -4.7647   -8.4799    2.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -7.2189    3.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665   -6.9195    4.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206   -6.3476    2.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1237   -4.3518    2.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6328   -3.2601    2.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2233    1.9747    2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    1.4014    0.9423 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3104    2.2531   -2.1272 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231520362D          

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 54 56  1  0  0  0  0
 47 56  1  0  0  0  0
 56 57  1  0  0  0  0
 45 58  1  0  0  0  0
 39 58  1  0  0  0  0
 58 59  1  0  0  0  0
 20 60  1  0  0  0  0
 15 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 12 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 11 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
  9 67  1  0  0  0  0
 67 68  1  0  0  0  0
  5 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240459

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC=C5CC(O)CC(OC6OC(COC(C)=O)C(OC(C)=O)C(O)C6OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C5(C)C4CCC23C)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C49H76O20/c1-20-10-13-49(61-18-20)21(2)34-30(69-49)16-29-27-9-8-25-14-26(53)15-33(48(25,7)28(27)11-12-47(29,34)6)66-46-43(39(58)41(63-24(5)52)32(65-46)19-60-23(4)51)68-45-40(59)42(35(54)22(3)62-45)67-44-38(57)37(56)36(55)31(17-50)64-44/h8,20-22,26-46,50,53-59H,9-19H2,1-7H3

> <INCHI_KEY>
FDRGUSRCJMIOAR-UHFFFAOYSA-N

> <FORMULA>
C49H76O20

> <MOLECULAR_WEIGHT>
985.127

> <EXACT_MASS>
984.492994847

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
104.73897892671758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-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-16'-oloxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.2403542313333321

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.385802895638712

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.904558316901559

> <JCHEM_PKA_STRONGEST_BASIC>
-2.750475272571512

> <JCHEM_POLAR_SURFACE_AREA>
288.28

> <JCHEM_REFRACTIVITY>
235.7370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-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-16'-oloxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
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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  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.344  -8.386   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      22.190  -9.673   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      23.728  -9.584   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      24.574 -10.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.111 -10.781   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      26.802  -9.405   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      25.956  -8.118   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      24.419  -8.208   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      26.647  -6.742   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.883 -12.247   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      24.729 -13.533   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      26.266 -13.444   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      26.957 -12.068   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      27.112 -14.730   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.345 -12.336   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.654 -13.712   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      21.499 -11.049   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      19.962 -11.139   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.270 -12.515   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      20.117 -13.802   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      19.425 -15.178   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.272 -16.465   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.888 -15.267   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.197 -16.644   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.042 -13.981   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.504 -14.070   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.813 -15.446   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      15.659 -16.733   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      14.968 -18.109   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.814 -19.396   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      17.352 -19.306   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      13.431 -18.199   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.740 -19.575   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.585 -16.912   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      11.047 -17.001   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      13.276 -15.536   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.430 -14.249   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      17.733 -12.605   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      16.887 -11.318   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      13.454  -7.989   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8   68                                             
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   67                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   65                                                  
CONECT   12   11   13   62                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   60                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   60                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   37                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   22   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   58                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   58                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   56                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   47   57                                                  
CONECT   57   56                                                            
CONECT   58   45   39   59                                                  
CONECT   59   58                                                            
CONECT   60   20   15   61   62                                             
CONECT   61   60                                                            
CONECT   62   60   12   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   11   66   67                                             
CONECT   66   65                                                            
CONECT   67   65    9   68                                                  
CONECT   68   67    5   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  154    0
END

View in JSmol

Synonyms

Value	Source
[3-(Acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0,.0,.0,]icosan]-18'-en-16'-oloxy}oxan-2-yl]methyl acetic acid	Generator
[3-(Acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-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-16'-oloxy}oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₄₉H₇₆O₂₀

Average Mass

985.1270 Da

Monoisotopic Mass

984.49299 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CC=C5CC(O)CC(OC6OC(COC(C)=O)C(OC(C)=O)C(O)C6OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C5(C)C4CCC23C)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C49H76O20/c1-20-10-13-49(61-18-20)21(2)34-30(69-49)16-29-27-9-8-25-14-26(53)15-33(48(25,7)28(27)11-12-47(29,34)6)66-46-43(39(58)41(63-24(5)52)32(65-46)19-60-23(4)51)68-45-40(59)42(35(54)22(3)62-45)67-44-38(57)37(56)36(55)31(17-50)64-44/h8,20-22,26-46,50,53-59H,9-19H2,1-7H3

InChI Key

FDRGUSRCJMIOAR-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
Ruscus aculeatus	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
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Ketal
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Polyol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
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	1.22	ALOGPS
logP	0.24	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	288.28 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	235.74 m³·mol⁻¹	ChemAxon
Polarizability	104.74 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-(acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-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-16'-oloxy}oxan-2-yl]methyl acetate (NP0240459)

MOL for NP0240459 ([3-(acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-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-16'-oloxy}oxan-2-yl]methyl acetate)

3D MOL for NP0240459 ([3-(acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-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-16'-oloxy}oxan-2-yl]methyl acetate)

3D SDF for NP0240459 ([3-(acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-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-16'-oloxy}oxan-2-yl]methyl acetate)

3D-SDF for NP0240459 ([3-(acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-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-16'-oloxy}oxan-2-yl]methyl acetate)

PDB for NP0240459 ([3-(acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-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-16'-oloxy}oxan-2-yl]methyl acetate)

3D PDB for NP0240459 ([3-(acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-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-16'-oloxy}oxan-2-yl]methyl acetate)

SMILES for NP0240459 ([3-(acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-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-16'-oloxy}oxan-2-yl]methyl acetate)

INCHI for NP0240459 ([3-(acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-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-16'-oloxy}oxan-2-yl]methyl acetate)

Structure for NP0240459 ([3-(acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-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-16'-oloxy}oxan-2-yl]methyl acetate)

3D Structure for NP0240459 ([3-(acetyloxy)-5-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-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-16'-oloxy}oxan-2-yl]methyl acetate)