NP-MRD: Showing NP-Card for 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (NP0227858)

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Record Information

Version

2.0

Created at

2022-09-06 07:19:45 UTC

Updated at

2022-09-06 07:19:45 UTC

NP-MRD ID

NP0227858

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Description

Nuatigenin 3-[rhamnosyl-(1->2)-glucoside] 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. Nuatigenin 3-[rhamnosyl-(1->2)-glucoside] is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, nuatigenin 3-[rhamnosyl-(1->2)-glucoside] has been detected, but not quantified in, milk and milk products. 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol is found in Allium vineale. This could make nuatigenin 3-[rhamnosyl-(1->2)-glucoside] a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307222D          

 52 59  0  0  0  0            999 V2000
    5.2099    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8494   -2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9817   -0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4384   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6286   -0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1583   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8052   -0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3348   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5409   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6585   -2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6445   -4.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4816   -2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7175   -1.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9965   -1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0706   -1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261   -0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2471   -1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268   -1.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1001   -3.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0633   -0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9371   -1.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9235   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5693   -0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3791   -2.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7458   -0.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0112   -1.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2903   -1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1878   -1.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3496   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792   -0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8211   -3.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678    0.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7606   -1.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2914   -4.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0248   -0.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2026   -2.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3779    0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6581   -2.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8199   -1.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7322   -2.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4668   -1.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1109   -1.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 18  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  6  2  0  0  0  0
 20 14  1  0  0  0  0
 21  8  1  0  0  0  0
 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 23  9  1  0  0  0  0
 23 22  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 18  1  0  0  0  0
 27 25  1  0  0  0  0
 28 19  1  0  0  0  0
 29 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36  3  1  0  0  0  0
 36 12  1  0  0  0  0
 36 17  1  0  0  0  0
 37  4  1  0  0  0  0
 37 10  1  0  0  0  0
 37 20  1  0  0  0  0
 37 23  1  0  0  0  0
 38  5  1  0  0  0  0
 38 11  1  0  0  0  0
 38 24  1  0  0  0  0
 38 27  1  0  0  0  0
 39 13  1  0  0  0  0
 39 18  1  0  0  0  0
 40 16  1  0  0  0  0
 41 17  1  0  0  0  0
 42 28  1  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 46 32  1  0  0  0  0
 47 19  1  0  0  0  0
 47 34  1  0  0  0  0
 48 21  1  0  0  0  0
 48 35  1  0  0  0  0
 49 26  1  0  0  0  0
 49 35  1  0  0  0  0
 50 33  1  0  0  0  0
 50 34  1  0  0  0  0
 51 25  1  0  0  0  0
 51 39  1  0  0  0  0
 52 36  1  0  0  0  0
 52 39  1  0  0  0  0
M  END

     RDKit          3D

114121  0  0  0  0  0  0  0  0999 V2000
    3.7073   -3.0709   -2.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995   -2.4669   -1.8365 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.7782    3.0993   -0.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4191    2.7252    1.4680 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6205    4.0909    1.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695    2.5565    2.4391 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3067    3.6018    3.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348    3.4863    4.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091    2.7605    1.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    1.5110    1.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6301    1.5824    0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    0.8377    1.0447 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1494   -0.1907    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   -0.6762    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096   -0.0927    1.4094 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6980   -0.6068    2.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    1.3645    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    2.2449    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358    1.8307    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    0.5404    1.9145 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.1452   -1.1622    1.3124 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4270   -0.5091    1.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6149    1.8447    1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996   -0.4748   -2.7023 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8453    0.2787   -2.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323   -1.9150   -3.0724 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7358   -2.0808   -4.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9365   -3.2890   -1.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307222D          

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  7  6  1  0  0  0  0
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 45 31  1  0  0  0  0
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 47 19  1  0  0  0  0
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 50 33  1  0  0  0  0
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 51 25  1  0  0  0  0
 51 39  1  0  0  0  0
 52 36  1  0  0  0  0
 52 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227858

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)(CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O13/c1-18-27-25(51-39(18)13-12-36(3,17-41)52-39)15-24-22-7-6-20-14-21(8-10-37(20,4)23(22)9-11-38(24,27)5)48-35-33(31(45)29(43)26(16-40)49-35)50-34-32(46)30(44)28(42)19(2)47-34/h6,18-19,21-35,40-46H,7-17H2,1-5H3

> <INCHI_KEY>
LUZAIMOWRZWFAK-UHFFFAOYSA-N

> <FORMULA>
C39H62O13

> <MOLECULAR_WEIGHT>
738.9018

> <EXACT_MASS>
738.41904207

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
81.45091851308703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.273244364333332

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.712846604600333

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.097933267033373

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837682076725

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999995

> <JCHEM_REFRACTIVITY>
185.07690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.725   0.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.586  -5.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.577   0.457   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.766  -0.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.014  -0.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.289  -4.584   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.752  -4.489   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.840  -0.732   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.229  -0.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.303  -0.637   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.692  -0.354   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.389  -2.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.755  -3.312   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.676  -3.394   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.429  -4.095   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.736  -7.530   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.107  -0.987   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.952  -1.153   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.899  -3.961   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.139  -3.300   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.527  -2.110   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.065  -3.111   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.915  -1.827   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.528  -3.016   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.063  -3.384   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.587  -6.246   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.318  -1.865   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.749  -2.677   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.124  -6.340   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.063  -1.299   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.974  -5.056   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.525  -1.205   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.288  -3.678   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.675  -2.488   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.751  -3.583   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.644  -1.081   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.453  -1.921   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.841  -1.638   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.854  -2.233   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      20.199  -7.435   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.420   0.392   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      31.286  -2.772   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      24.811  -7.719   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      29.913  -0.015   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      26.512  -5.151   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      26.839   0.174   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      27.362  -3.867   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      22.064  -2.205   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      21.900  -4.867   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      25.138  -2.394   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.540  -3.611   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.167  -0.854   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   36                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6    7   20                                                       
CONECT    7    6   22                                                       
CONECT    8   10   21                                                       
CONECT    9   11   23                                                       
CONECT   10    8   37                                                       
CONECT   11    9   38                                                       
CONECT   12   13   36                                                       
CONECT   13   12   39                                                       
CONECT   14   20   21                                                       
CONECT   15   24   25                                                       
CONECT   16   26   40                                                       
CONECT   17   36   41                                                       
CONECT   18    1   27   39                                                  
CONECT   19    2   28   47                                                  
CONECT   20    6   14   37                                                  
CONECT   21    8   14   48                                                  
CONECT   22    7   23   24                                                  
CONECT   23    9   22   37                                                  
CONECT   24   15   22   38                                                  
CONECT   25   15   27   51                                                  
CONECT   26   16   29   49                                                  
CONECT   27   18   25   38                                                  
CONECT   28   19   30   42                                                  
CONECT   29   26   31   43                                                  
CONECT   30   28   32   44                                                  
CONECT   31   29   33   45                                                  
CONECT   32   30   34   46                                                  
CONECT   33   31   35   50                                                  
CONECT   34   32   47   50                                                  
CONECT   35   33   48   49                                                  
CONECT   36    3   12   17   52                                             
CONECT   37    4   10   20   23                                             
CONECT   38    5   11   24   27                                             
CONECT   39   13   18   51   52                                             
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   28                                                            
CONECT   43   29                                                            
CONECT   44   30                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   19   34                                                       
CONECT   48   21   35                                                       
CONECT   49   26   35                                                       
CONECT   50   33   34                                                       
CONECT   51   25   39                                                       
CONECT   52   36   39                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₂O₁₃

Average Mass

738.9018 Da

Monoisotopic Mass

738.41904 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)(CO)O1

InChI Identifier

InChI=1S/C39H62O13/c1-18-27-25(51-39(18)13-12-36(3,17-41)52-39)15-24-22-7-6-20-14-21(8-10-37(20,4)23(22)9-11-38(24,27)5)48-35-33(31(45)29(43)26(16-40)49-35)50-34-32(46)30(44)28(42)19(2)47-34/h6,18-19,21-35,40-46H,7-17H2,1-5H3

InChI Key

LUZAIMOWRZWFAK-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
Allium vineale	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
Furospirostane-skeleton
Triterpenoid
Spirostane skeleton
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Polyol
Oxacycle
Acetal
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
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	1.47	ALOGPS
logP	1.27	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	196.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	185.08 m³·mol⁻¹	ChemAxon
Polarizability	81.45 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0033803

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011966

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

13964448

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (NP0227858)

MOL for NP0227858 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D MOL for NP0227858 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D SDF for NP0227858 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D-SDF for NP0227858 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

PDB for NP0227858 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D PDB for NP0227858 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

SMILES for NP0227858 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

INCHI for NP0227858 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

Structure for NP0227858 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D Structure for NP0227858 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)