NP-MRD: Showing NP-Card for 6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one (NP0146442)

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Record Information

Version

2.0

Created at

2022-09-02 01:50:26 UTC

Updated at

2022-09-02 01:50:27 UTC

NP-MRD ID

NP0146442

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one

Description

Torvoside E 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. Torvoside E is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, torvoside e has been detected, but not quantified in, fruits. 6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one is found in Solanum torvum. This could make torvoside e a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241210532D          

 54 60  0  0  0  0            999 V2000
   -2.4880   -0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880    2.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    1.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    2.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    2.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3455    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    1.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    1.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007    2.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812    2.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    3.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    0.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812    1.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0605   -0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3455   -0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   -0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594   -2.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -2.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -2.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201   -1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    0.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -2.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -1.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  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
  6  8  1  0  0  0  0
  6 11  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
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 25 43  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 53  1  0  0  0  0
 45 46  1  0  0  0  0
 45 52  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

120126  0  0  0  0  0  0  0  0999 V2000
    3.1928   -1.8694    4.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3109    1.2941    1.0286 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8582    1.3377   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    0.4160    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5119    0.9070    0.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284    0.1122    0.4219 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1153   -0.4479   -0.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    0.4776   -1.6768 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9068   -0.2179   -2.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9969   -1.0586   -2.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6912    1.2360   -1.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1223    2.1978   -2.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2853    1.9343    0.1039 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3374    2.5937    0.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7346    0.9400    1.0973 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7879    0.1557    2.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4091    0.5626    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8041   -2.3120   -1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626   -1.3974   -2.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1855   -2.7447   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2736    0.5666   -3.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0375   -0.7314   -3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131   -1.2421   -3.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0876    3.1136   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210532D          

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M  END
> <DATABASE_ID>
NP0146442

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(OC5OC(C)C(O)C(O)C5O)C5CC(=O)CCC5(C)C4CCC3(C)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C40H66O14/c1-18(17-50-36-34(47)33(46)31(44)28(16-41)53-36)7-12-40(49-6)19(2)29-27(54-40)15-24-22-14-26(52-37-35(48)32(45)30(43)20(3)51-37)25-13-21(42)8-10-38(25,4)23(22)9-11-39(24,29)5/h18-20,22-37,41,43-48H,7-17H2,1-6H3

> <INCHI_KEY>
SPXXSSPWDGTYTM-UHFFFAOYSA-N

> <FORMULA>
C40H66O14

> <MOLECULAR_WEIGHT>
770.9436

> <EXACT_MASS>
770.44525682

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
84.0033534737788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.2182825466666674

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.442295320515104

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.916587716739787

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411797095

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
191.52450000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.644  -0.074   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.644   1.466   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.979   2.236   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.979   3.776   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.644   4.546   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.310   3.776   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.151   5.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.310   2.236   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.847   1.758   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.941   3.006   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.847   4.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.941   5.498   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.415   6.961   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.978   1.466   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.646   2.236   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.311   1.466   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.311   3.006   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.119   4.538   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.213   3.293   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.681   3.452   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.055   4.861   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.525   5.020   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.843   6.527   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.840   1.887   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.372   1.725   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.525   3.480   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -11.313  -0.844   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.978  -0.074   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.646  -0.844   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.311  -0.074   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.979  -0.844   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.979  -2.384   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.644  -3.155   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.310  -2.384   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.978  -3.155   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.978  -4.695   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.310  -5.465   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.644  -4.695   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.310  -7.005   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.643  -5.465   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.643  -2.384   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.310  -0.844   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.998   0.318   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.092  -0.929   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.718  -2.336   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.251  -2.497   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.157  -1.250   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.531   0.156   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.687  -1.412   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.313  -2.818   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.877  -3.904   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.815  -3.580   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.562  -0.768   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.309   7.005   0.000  0.00  0.00           C+0
CONECT    1    2   31                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    2    6    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   26                                                  
CONECT   11    6   10   12                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12                                                            
CONECT   14   15   28                                                       
CONECT   15   14   16                                                       
CONECT   16    3   15   17   30                                             
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   12   21   23   26                                             
CONECT   23   22   54                                                       
CONECT   24   19   25                                                       
CONECT   25   24   43                                                       
CONECT   26   10   22                                                       
CONECT   27   28                                                            
CONECT   28   14   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   16   29   31                                                  
CONECT   31    1   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   33   37                                                       
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   34                                                            
CONECT   43   25   44   48                                                  
CONECT   44   43   45   53                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   49                                                  
CONECT   48   43   47                                                       
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   46                                                            
CONECT   52   45                                                            
CONECT   53   44                                                            
CONECT   54   23                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₆O₁₄

Average Mass

770.9436 Da

Monoisotopic Mass

770.44526 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(OC5OC(C)C(O)C(O)C5O)C5CC(=O)CCC5(C)C4CCC3(C)C2C1C

InChI Identifier

InChI=1S/C40H66O14/c1-18(17-50-36-34(47)33(46)31(44)28(16-41)53-36)7-12-40(49-6)19(2)29-27(54-40)15-24-22-14-26(52-37-35(48)32(45)30(43)20(3)51-37)25-13-21(42)8-10-38(25,4)23(22)9-11-39(24,29)5/h18-20,22-37,41,43-48H,7-17H2,1-6H3

InChI Key

SPXXSSPWDGTYTM-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
Solanum torvum	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

Not Available

Substituents

Not Available

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	0.9	ALOGPS
logP	1.22	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	191.52 m³·mol⁻¹	ChemAxon
Polarizability	84 Å³	ChemAxon
Number of Rings	7	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

HMDB0041530

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021508

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

131753159

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one (NP0146442)

MOL for NP0146442 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)

3D MOL for NP0146442 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)

3D SDF for NP0146442 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)

3D-SDF for NP0146442 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)

PDB for NP0146442 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)

3D PDB for NP0146442 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)

SMILES for NP0146442 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)

INCHI for NP0146442 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)

Structure for NP0146442 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)

3D Structure for NP0146442 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)