NP-MRD: Showing NP-Card for (2r,3r,4r,5r,6s)-2-[(2r)-4-[(1s,2s,4s,6r,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol (NP0216009)

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Record Information

Version

2.0

Created at

2022-09-05 15:48:57 UTC

Updated at

2022-09-05 15:48:57 UTC

NP-MRD ID

NP0216009

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4r,5r,6s)-2-[(2r)-4-[(1s,2s,4s,6r,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol

Description

Tropeoside B1 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. (2r,3r,4r,5r,6s)-2-[(2r)-4-[(1s,2s,4s,6r,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol is found in Allium cepa. (2r,3r,4r,5r,6s)-2-[(2r)-4-[(1s,2s,4s,6r,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol was first documented in 2005 (PMID: 15713001). Based on a literature review very few articles have been published on Tropeoside B1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052217482D          

 51 57  0  0  1  0            999 V2000
   -2.5817   -2.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -2.5793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1528   -2.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360   -2.5712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2761   -2.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -2.1467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7004   -1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -2.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3696   -3.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6173   -3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1060   -4.5731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9260   -4.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4147   -5.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0834   -5.9025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5720   -6.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634   -5.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9321   -6.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7747   -5.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9547   -5.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3853   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314   -3.3962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2854   -3.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -3.8127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1389   -4.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -3.4043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5724   -3.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  1  0  0  0
 25 36  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 16 41  1  0  0  0  0
 41 42  1  1  0  0  0
 43 41  1  1  0  0  0
 14 43  1  0  0  0  0
 43 44  1  0  0  0  0
 11 44  1  0  0  0  0
 44 45  1  6  0  0  0
  4 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  1  0  0  0
M  END

     RDKit          3D

113119  0  0  0  0  0  0  0  0999 V2000
    7.8474    0.7002   -2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5716    0.4130   -1.6186 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8277    1.0105   -0.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6284   -0.5835    0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557   -0.5988    1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537    0.2689    1.8700 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7355    0.0979    3.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932   -0.0864    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706    0.8207    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    0.3380   -0.6391 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3464   -0.9650   -0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -1.2501   -1.0599 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2696   -2.0365   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -1.4868   -0.5089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2225   -1.8921    0.2959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4171   -3.4075    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565   -3.7578    0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -2.8885    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794   -3.4053    2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8951   -2.8954    1.6899 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.8177   -2.5813    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342   -1.4073   -0.0764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5844   -0.2737    0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8299    0.6502   -0.6404 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.1057    3.1445   -0.0274 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4608    0.0870   -1.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4440    1.1205   -0.8623 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6919    2.0354   -2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    0.6220    0.7980 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0799    1.1222    2.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    1.5780   -0.2625 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6060    2.8105   -0.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8735    0.0818   -2.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
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 50112  1  6
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 48110  1  6
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 47109  1  0
M  END


  Mrv1652309052217482D          

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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 48 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0216009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O13/c1-17(15-47-34-33(45)31(43)29(41)19(3)49-34)8-11-38(46)18(2)28-26(51-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)50-35-32(44)30(42)25(40)16-48-35/h6,17-19,21-35,39-46H,7-16H2,1-5H3/t17-,18+,19+,21-,22-,23+,24+,25-,26+,27-,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,38-/m1/s1

> <INCHI_KEY>
DUJRFLRNALOUEO-OHUDJOQMSA-N

> <FORMULA>
C38H62O13

> <MOLECULAR_WEIGHT>
726.901

> <EXACT_MASS>
726.419042056

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
80.0712160182994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6S)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol

> <JCHEM_LOGP>
0.5975704259999988

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.100017322726258

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.58479120567952

> <JCHEM_PKA_STRONGEST_BASIC>
-2.750475270740414

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999998

> <JCHEM_REFRACTIVITY>
182.56830000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6S)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.819  -4.052   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.481  -4.815   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.152  -4.037   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.814  -4.800   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.515  -4.022   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.853  -4.785   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.183  -4.007   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.174  -2.467   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.521  -4.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.850  -3.992   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.290  -6.006   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.384  -4.136   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.086  -7.296   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.998  -8.536   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.529  -8.367   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      19.441  -9.608   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.822 -11.018   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      19.734 -12.259   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.292 -11.188   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.673 -12.598   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.379  -9.947   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.849 -10.116   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.173  -6.055   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.438  -6.491   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.338  -5.779   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.186  -7.311   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.805  -6.340   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.533  -7.102   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.135  -7.117   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.126  -8.657   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.473  -6.355   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.802  -7.132   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   46                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   44                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   41                                                  
CONECT   17   16   18   38                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   36                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27   35                                                  
CONECT   35   34                                                            
CONECT   36   25   20   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   17   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   16   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   14   44                                                  
CONECT   44   43   11   45                                                  
CONECT   45   44                                                            
CONECT   46    4   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    2   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₂O₁₃

Average Mass

726.9010 Da

Monoisotopic Mass

726.41904 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C38H62O13/c1-17(15-47-34-33(45)31(43)29(41)19(3)49-34)8-11-38(46)18(2)28-26(51-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)50-35-32(44)30(42)25(40)16-48-35/h6,17-19,21-35,39-46H,7-16H2,1-5H3/t17-,18+,19+,21-,22-,23+,24+,25-,26+,27-,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,38-/m1/s1

InChI Key

DUJRFLRNALOUEO-OHUDJOQMSA-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
Allium cepa	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
Furostane-skeleton
22-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
Delta-5-steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Tetrahydrofuran
Cyclic alcohol
Hemiacetal
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00058223

Chemspider ID

9608946

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11434079

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Corea G, Fattorusso E, Lanzotti V, Capasso R, Izzo AA: Antispasmodic saponins from bulbs of red onion, Allium cepa L. var. Tropea. J Agric Food Chem. 2005 Feb 23;53(4):935-40. doi: 10.1021/jf048404o. [PubMed:15713001 ]
LOTUS database [Link]

Showing NP-Card for (2r,3r,4r,5r,6s)-2-[(2r)-4-[(1s,2s,4s,6r,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol (NP0216009)

MOL for NP0216009 ((2r,3r,4r,5r,6s)-2-[(2r)-4-[(1s,2s,4s,6r,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)

3D MOL for NP0216009 ((2r,3r,4r,5r,6s)-2-[(2r)-4-[(1s,2s,4s,6r,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)

3D SDF for NP0216009 ((2r,3r,4r,5r,6s)-2-[(2r)-4-[(1s,2s,4s,6r,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)

3D-SDF for NP0216009 ((2r,3r,4r,5r,6s)-2-[(2r)-4-[(1s,2s,4s,6r,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)

PDB for NP0216009 ((2r,3r,4r,5r,6s)-2-[(2r)-4-[(1s,2s,4s,6r,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)

3D PDB for NP0216009 ((2r,3r,4r,5r,6s)-2-[(2r)-4-[(1s,2s,4s,6r,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)

SMILES for NP0216009 ((2r,3r,4r,5r,6s)-2-[(2r)-4-[(1s,2s,4s,6r,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)

INCHI for NP0216009 ((2r,3r,4r,5r,6s)-2-[(2r)-4-[(1s,2s,4s,6r,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)

Structure for NP0216009 ((2r,3r,4r,5r,6s)-2-[(2r)-4-[(1s,2s,4s,6r,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)

3D Structure for NP0216009 ((2r,3r,4r,5r,6s)-2-[(2r)-4-[(1s,2s,4s,6r,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)