NP-MRD: Showing NP-Card for Agavoside G (NP0085571)

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Record Information

Version

1.0

Created at

2022-04-29 06:04:59 UTC

Updated at

2022-04-29 06:04:59 UTC

NP-MRD ID

NP0085571

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agavoside G

Description

16-({5-[(3,4-Dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan-10-one 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. Agavoside G is found in Agave americana . Based on a literature review very few articles have been published on 16-({5-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan-10-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208052D          

 95105  0  0  0  0            999 V2000
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1513   -1.9143    0.0000 C   0  0  0  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  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  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  0  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
    6.1574   -4.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7172   -3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5372   -3.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3859   -4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8746   -4.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6946   -4.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0259   -4.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8459   -3.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1772   -3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9972   -3.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3345   -4.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1545   -4.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6432   -5.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3119   -5.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8006   -6.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4693   -7.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6493   -7.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9519   -5.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7718   -5.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2605   -6.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9292   -7.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4179   -7.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0866   -8.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2379   -7.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7266   -8.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5692   -6.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3892   -6.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0805   -6.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4118   -5.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7945   -4.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2544   -4.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0744   -3.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9231   -4.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1032   -4.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0032   -5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4919   -6.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1833   -5.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8520   -6.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5659   -4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2346   -5.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4147   -5.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0773   -3.6358    0.0000 O   0  0  0  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
    5.0030   -1.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3696   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4073   -4.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -4.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1969   -5.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -4.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -5.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5185   -4.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562   -2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -2.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -3.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1820   -1.7915    0.0000 O   0  0  0  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
  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
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 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 17  1  0  0  0  0
  9 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
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M  END

     RDKit          3D

197207  0  0  0  0  0  0  0  0999 V2000
   10.9208   -0.6638    2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4638   -1.9952    1.7689 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4709    0.8118   -0.8229 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2081    1.2220   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
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 89191  1  0
 90192  1  1
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 92194  1  6
 93195  1  0
 94196  1  1
 95197  1  0
M  END


  Mrv1652304292208052D          

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M  END
> <DATABASE_ID>
NP0085571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CC(=O)C3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(C)C(O)C(O)C4O)C3OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C62H102O33/c1-21(19-83-54-46(78)42(74)39(71)31(15-63)87-54)8-11-62(82)22(2)36-30(95-62)13-28-26-7-6-24-12-25(9-10-60(24,4)27(26)14-35(68)61(28,36)5)86-57-48(80)43(75)50(33(17-65)89-57)91-58-49(81)44(76)51(34(18-66)90-58)92-59-53(94-55-45(77)38(70)29(67)20-84-55)52(40(72)32(16-64)88-59)93-56-47(79)41(73)37(69)23(3)85-56/h21-34,36-59,63-67,69-82H,6-20H2,1-5H3

> <INCHI_KEY>
VNKZIQXLEDWOGO-UHFFFAOYSA-N

> <FORMULA>
C62H102O33

> <MOLECULAR_WEIGHT>
1375.465

> <EXACT_MASS>
1374.630335744

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_ATOM_COUNT>
197

> <JCHEM_AVERAGE_POLARIZABILITY>
141.41159859020993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-({5-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-10-one

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-5.443870963666665

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.833674362967884

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.423919227717862

> <JCHEM_PKA_STRONGEST_BASIC>
-3.68548516906617

> <JCHEM_POLAR_SURFACE_AREA>
521.4300000000002

> <JCHEM_REFRACTIVITY>
310.5928

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-({5-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      10.438  -6.491   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.494  -7.805   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.173  -6.055   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      20.384  -4.136   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.296  -5.377   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.827  -5.207   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      23.445  -3.797   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      23.739  -6.448   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      25.269  -6.278   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      23.120  -7.858   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      24.033  -9.099   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      25.563  -8.929   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      26.182  -7.519   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      27.712  -7.349   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.331  -5.939   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      29.861  -5.769   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      28.624  -8.590   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      30.155  -8.420   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      31.067  -9.661   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      30.449 -11.072   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      31.361 -12.312   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.743 -13.723   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      29.212 -13.892   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      32.892 -12.143   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      33.804 -13.383   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      33.510 -10.732   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      35.041 -10.563   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      35.953 -11.803   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      35.335 -13.214   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      36.247 -14.455   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      35.628 -15.865   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      37.777 -14.285   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      38.690 -15.526   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      38.396 -12.875   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      39.926 -12.705   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      37.484 -11.634   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      38.102 -10.224   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      32.598  -9.492   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      33.216  -8.081   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      34.747  -7.912   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      35.365  -6.501   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      34.453  -5.260   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      36.896  -6.332   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      37.515  -4.921   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      37.808  -7.572   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      39.339  -7.403   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      37.190  -8.983   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      35.659  -9.152   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      28.006 -10.000   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      28.918 -11.241   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      26.475 -10.170   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      25.857 -11.580   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      21.590  -8.028   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      20.971  -9.438   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      19.441  -9.608   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      20.678  -6.787   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       8.338  -5.779   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       6.290  -6.006   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       4.757  -5.853   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       3.859  -7.104   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       4.494  -8.507   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       2.327  -6.952   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       1.429  -8.203   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      -0.104  -8.050   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -1.002  -9.301   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -0.368 -10.705   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      -2.534  -9.149   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -3.433 -10.400   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      -3.169  -7.746   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      -4.701  -7.593   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      -2.271  -6.495   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -2.905  -5.091   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      -2.007  -3.841   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -0.738  -6.647   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       5.850  -3.992   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0       8.186  -7.311   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15   73                                             
CONECT    3    2    4   71                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13   17                                             
CONECT   13   12    4   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    2   16                                                  
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18    9   19                                                       
CONECT   19   18   20   70                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   67                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   65                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   63                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   52                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   52                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   42   51                                                  
CONECT   51   50                                                            
CONECT   52   40   33   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   62                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   54                                                       
CONECT   63   31   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   26   66                                                  
CONECT   66   65                                                            
CONECT   67   24   68   70                                                  
CONECT   68   67   69                                                       
CONECT   69   68                                                            
CONECT   70   67   19                                                       
CONECT   71    3   72                                                       
CONECT   72   71   73   94                                                  
CONECT   73   72    2   74                                                  
CONECT   74   73   75   95                                                  
CONECT   75   74   76   93   94                                             
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83   92                                                  
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87   90   92                                                  
CONECT   90   89   91                                                       
CONECT   91   90                                                            
CONECT   92   89   82                                                       
CONECT   93   75                                                            
CONECT   94   75   72                                                       
CONECT   95   74                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  210    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₁₀₂O₃₃

Average Mass

1375.4650 Da

Monoisotopic Mass

1374.63034 Da

IUPAC Name

16-({5-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-10-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CC(=O)C3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(C)C(O)C(O)C4O)C3OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C62H102O33/c1-21(19-83-54-46(78)42(74)39(71)31(15-63)87-54)8-11-62(82)22(2)36-30(95-62)13-28-26-7-6-24-12-25(9-10-60(24,4)27(26)14-35(68)61(28,36)5)86-57-48(80)43(75)50(33(17-65)89-57)91-58-49(81)44(76)51(34(18-66)90-58)92-59-53(94-55-45(77)38(70)29(67)20-84-55)52(40(72)32(16-64)88-59)93-56-47(79)41(73)37(69)23(3)85-56/h21-34,36-59,63-67,69-82H,6-20H2,1-5H3

InChI Key

VNKZIQXLEDWOGO-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Agave americana	Plant	KNApSAcK

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
Diterpene glycoside
Furostane-skeleton
Oligosaccharide
22-hydroxysteroid
Diterpenoid
Hydroxysteroid
12-oxosteroid
Oxosteroid
Terpene glycoside
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Oxane
Fatty acyl
Tetrahydrofuran
Secondary alcohol
Ketone
Hemiacetal
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	-1.1	ALOGPS
logP	-5.4	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.42	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	521.43 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	310.59 m³·mol⁻¹	ChemAxon
Polarizability	141.41 Å³	ChemAxon
Number of Rings	11	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

C00055475

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

85099466

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Agavoside G (NP0085571)

MOL for NP0085571 (Agavoside G)

3D MOL for NP0085571 (Agavoside G)

3D SDF for NP0085571 (Agavoside G)

3D-SDF for NP0085571 (Agavoside G)

PDB for NP0085571 (Agavoside G)

3D PDB for NP0085571 (Agavoside G)

SMILES for NP0085571 (Agavoside G)

INCHI for NP0085571 (Agavoside G)

Structure for NP0085571 (Agavoside G)

3D Structure for NP0085571 (Agavoside G)