NP-MRD: Showing NP-Card for 6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate (NP0279712)

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Record Information

Version

2.0

Created at

2022-09-09 05:12:16 UTC

Updated at

2022-09-09 05:12:16 UTC

NP-MRD ID

NP0279712

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

6-{[4,5-Dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 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. 6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate is found in Trillium erectum. 6-{[4,5-Dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241517112D          

 56 63  0  0  0  0            999 V2000
   -0.0261   -3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -2.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266   -2.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -2.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866   -0.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   -0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    0.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    0.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -0.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -1.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327   -2.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091   -2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -1.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -1.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089   -1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -1.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -2.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -3.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738   -2.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353   -1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   -1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723   -1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863   -1.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1092   -2.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811   -2.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670   -2.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   -1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245   -1.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   -1.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -3.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -3.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -3.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139   -5.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -5.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370   -5.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836   -6.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606   -5.7966    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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  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  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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 25 41  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 27 43  1  0  0  0  0
 22 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
 17 47  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
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  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
M  END

     RDKit          3D

120127  0  0  0  0  0  0  0  0999 V2000
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   -7.3999    0.5821    1.9532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1187   -0.6708    1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6144    1.0022   -0.1590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3563   -0.1872   -0.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004   -0.2536   -1.6408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3646   -1.3260   -1.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0904   -1.2132   -1.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -0.9825   -0.4633 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2298    0.2813   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2150   -0.7329   -0.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8730   -2.9551   -2.6100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7116   -3.8929   -2.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9775   -2.1673    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8397   -2.5389   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0279712

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2(CCC(CO)CO2)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12O)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(OC(C)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O15/c1-19-34(52-21(3)44)32(47)33(48)36(51-19)55-35-31(46)30(45)28(17-43)54-37(35)53-24-9-11-38(4)23(14-24)6-7-25-26(38)10-12-39(5)27(25)15-29-41(39,49)20(2)40(56-29)13-8-22(16-42)18-50-40/h6,19-20,22,24-37,42-43,45-49H,7-18H2,1-5H3

> <INCHI_KEY>
YFSZOLDNIMMDBN-UHFFFAOYSA-N

> <FORMULA>
C41H64O15

> <MOLECULAR_WEIGHT>
796.948

> <EXACT_MASS>
796.424521361

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
86.69051180077349

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
0.814188225999998

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.683845590988891

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.095483021447233

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6245111543039066

> <JCHEM_POLAR_SURFACE_AREA>
223.28999999999996

> <JCHEM_REFRACTIVITY>
195.46650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -0.049  -6.602   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.586  -6.692   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.432  -5.405   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.970  -5.495   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.816  -4.208   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.125  -2.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.971  -1.545   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.508  -1.635   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.280  -0.169   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.126   1.118   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.742  -0.079   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.051   1.297   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.514   1.386   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.896  -1.366   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.587  -2.742   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.741  -4.029   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.204  -3.939   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.487  -2.563   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.025  -2.474   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.871  -3.761   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.562  -2.384   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.408  -3.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.100  -2.295   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.637  -2.205   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.483  -3.492   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.315  -2.196   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.792  -4.868   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.887  -5.951   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.255  -5.244   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.778  -5.476   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.469  -4.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.013  -2.659   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.532  -2.409   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.508  -3.600   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.028  -3.351   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      17.004  -4.542   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.965  -5.041   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.445  -5.291   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.374  -3.017   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.606  -1.495   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.006  -3.724   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.238  -2.202   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.255  -4.958   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.563  -6.334   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.026  -6.423   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.180  -5.137   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.642  -5.226   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.661  -6.871   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.198  -6.960   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.815  -8.157   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.506  -9.534   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.277  -8.068   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.431  -9.355   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.122 -10.731   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.276 -12.018   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.660 -10.820   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   47                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   46                                             
CONECT   21   20                                                            
CONECT   22   20   23   43                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   41                                             
CONECT   26   25                                                            
CONECT   27   25   28   43                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   41                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   38   39                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   31                                                       
CONECT   39   31   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   25   29   42                                             
CONECT   42   41                                                            
CONECT   43   27   22   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   20   47                                                  
CONECT   47   46   17                                                       
CONECT   48    4   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    2   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₁H₆₄O₁₅

Average Mass

796.9480 Da

Monoisotopic Mass

796.42452 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2(CCC(CO)CO2)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12O)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(OC(C)=O)C(O)C1O

InChI Identifier

InChI=1S/C41H64O15/c1-19-34(52-21(3)44)32(47)33(48)36(51-19)55-35-31(46)30(45)28(17-43)54-37(35)53-24-9-11-38(4)23(14-24)6-7-25-26(38)10-12-39(5)27(25)15-29-41(39,49)20(2)40(56-29)13-8-22(16-42)18-50-40/h6,19-20,22,24-37,42-43,45-49H,7-18H2,1-5H3

InChI Key

YFSZOLDNIMMDBN-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
Trillium erectum	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
Hydroxysteroid
17-hydroxysteroid
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Primary alcohol
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	1.33	ALOGPS
logP	0.81	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	195.47 m³·mol⁻¹	ChemAxon
Polarizability	86.69 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

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 6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate (NP0279712)

MOL for NP0279712 (6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)

3D MOL for NP0279712 (6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)

3D SDF for NP0279712 (6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)

3D-SDF for NP0279712 (6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)

PDB for NP0279712 (6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)

3D PDB for NP0279712 (6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)

SMILES for NP0279712 (6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)

INCHI for NP0279712 (6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)

Structure for NP0279712 (6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)

3D Structure for NP0279712 (6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)