NP-MRD: Showing NP-Card for Agamenoside G (NP0084503)

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Record Information

Version

2.0

Created at

2022-04-29 05:13:37 UTC

Updated at

2022-04-29 05:13:38 UTC

NP-MRD ID

NP0084503

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agamenoside G

Description

(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]oxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol 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. Thus, (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'r,2R,2's,4's,5R,7's,8'r,9's,12's,13's,16's,18's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]oxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol is considered to be a sterol. Agamenoside G is found in Agave americana . Based on a literature review very few articles have been published on (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]oxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207132D          

 95105  0  0  1  0            999 V2000
    4.4542   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6386    0.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1853    0.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0920    1.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    0.3451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1441    0.5463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5556   -0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914    1.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    1.1018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5381    0.3646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2611   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    1.8390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    0.4604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.2168   -2.1050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8550   -1.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635   -1.4157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1338   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574   -0.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4691   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0988   -2.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  6  0  0  0
  6 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 20 25  1  6  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  6  0  0  0
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 28 33  1  1  0  0  0
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 92 95  1  0  0  0  0
 37 95  1  0  0  0  0
M  END

     RDKit          3D

178188  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292207132D          

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M  END
> <DATABASE_ID>
NP0084503

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@]1([H])O[C@H](CO)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C57H94O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-51-44(71)41(68)46(33(19-61)79-51)80-54-49(48(38(65)32(18-60)78-54)82-52-43(70)40(67)36(63)30(16-58)76-52)83-53-45(72)47(37(64)31(17-59)77-53)81-50-42(69)39(66)35(62)23(3)74-50/h21-54,58-72H,6-20H2,1-5H3/t21-,22+,23+,24+,25+,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-,42-,43-,44-,45-,46+,47+,48+,49-,50+,51-,52+,53+,54+,55+,56+,57-/m1/s1

> <INCHI_KEY>
NAAOUKHMBUHJSW-SHYJAFBNSA-N

> <FORMULA>
C57H94O27

> <MOLECULAR_WEIGHT>
1211.352

> <EXACT_MASS>
1210.598247767

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
178

> <JCHEM_AVERAGE_POLARIZABILITY>
127.5848509932679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-2.4743833263333315

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.086376700602647

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.67561215314

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655542498539978

> <JCHEM_POLAR_SURFACE_AREA>
414.2100000000001

> <JCHEM_REFRACTIVITY>
279.93870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol

> <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       8.315  -0.884   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.483   0.412   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.792   1.788   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       5.946   0.502   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       7.887   2.871   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.255   2.164   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       9.505   3.683   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       9.006   0.644   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      10.382   1.335   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      10.374  -0.063   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.606  -1.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.469   1.020   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.445   2.211   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.965   1.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.508   0.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.028   0.271   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.532  -0.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.013  -0.421   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.778   2.396   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.255   1.878   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.408   0.591   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       4.319  -0.946   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       5.100  -0.785   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.637  -0.875   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       3.717   1.967   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       4.563   3.254   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.026   3.343   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.180   2.057   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.871   0.681   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.562  -0.696   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.025  -0.606   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.487  -0.517   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       1.489   3.433   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       0.642   2.146   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.204   0.859   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.741   0.949   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.587  -0.338   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      -1.050  -0.427   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      -4.125  -0.248   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.816   1.128   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.971  -1.535   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.508  -1.445   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.280  -2.911   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.126  -4.198   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.663  -4.108   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      -5.817  -2.822   0.000  0.00  0.00           H+0
HETATM   47  C   UNK     0      -7.510  -5.395   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.818  -6.771   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -7.665  -8.058   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0      -6.127  -8.147   0.000  0.00  0.00           H+0
HETATM   51  O   UNK     0      -9.202  -7.968   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -10.048  -9.255   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -11.586  -9.165   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -12.432 -10.452   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -9.357 -10.631   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -10.203 -11.918   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -7.820 -10.721   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -7.128 -12.097   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -7.975 -13.383   0.000  0.00  0.00           C+0
HETATM   60  H   UNK     0      -6.437 -13.473   0.000  0.00  0.00           H+0
HETATM   61  O   UNK     0      -9.512 -13.294   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -10.358 -14.581   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -11.896 -14.491   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -9.667 -15.957   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -10.513 -17.244   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -8.130 -16.046   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -7.438 -17.423   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -7.283 -14.760   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -5.746 -14.849   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -6.973  -9.434   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -5.436  -9.523   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -9.047  -5.305   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -9.893  -6.592   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0     -11.431  -6.503   0.000  0.00  0.00           C+0
HETATM   75  H   UNK     0     -10.739  -7.879   0.000  0.00  0.00           H+0
HETATM   76  C   UNK     0     -12.122  -5.126   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0     -11.276  -3.840   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0     -13.659  -5.037   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0     -14.350  -3.661   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0     -14.505  -6.324   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0     -16.043  -6.234   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0     -13.814  -7.700   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -14.660  -8.986   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0     -13.969 -10.363   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -12.277  -7.789   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      -9.738  -3.929   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0     -10.929  -2.953   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      -8.892  -2.643   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -9.583  -1.266   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0     -11.121  -1.177   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      -7.355  -2.732   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      -2.742  -3.001   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -2.051  -4.377   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      -0.514  -4.466   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      -1.896  -1.714   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   24                                             
CONECT    3    2    4    5   20                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8   19                                             
CONECT    7    6                                                            
CONECT    8    6    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18   19                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19   12    6                                                       
CONECT   20    3   21   25   26                                             
CONECT   21   20   22   23   29                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23    2                                                       
CONECT   25   20                                                            
CONECT   26   20   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33   34                                             
CONECT   29   28   21   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   35                                                       
CONECT   33   28                                                            
CONECT   34   28   35                                                       
CONECT   35   34   32   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39   95                                             
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   92                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47   91                                             
CONECT   46   45                                                            
CONECT   47   45   48   72                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51   70                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   70                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61   68                                             
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   59   69                                                  
CONECT   69   68                                                            
CONECT   70   57   49   71                                                  
CONECT   71   70                                                            
CONECT   72   47   73   86                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   76   85                                             
CONECT   75   74                                                            
CONECT   76   74   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   83   85                                                  
CONECT   83   82   84                                                       
CONECT   84   83                                                            
CONECT   85   82   74                                                       
CONECT   86   72   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   89   91                                                  
CONECT   89   88   90                                                       
CONECT   90   89                                                            
CONECT   91   88   45                                                       
CONECT   92   43   93   95                                                  
CONECT   93   92   94                                                       
CONECT   94   93                                                            
CONECT   95   92   37                                                       
MASTER        0    0    0    0    0    0    0    0   95    0  210    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₉₄O₂₇

Average Mass

1211.3520 Da

Monoisotopic Mass

1210.59825 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@]1([H])O[C@H](CO)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C57H94O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-51-44(71)41(68)46(33(19-61)79-51)80-54-49(48(38(65)32(18-60)78-54)82-52-43(70)40(67)36(63)30(16-58)76-52)83-53-45(72)47(37(64)31(17-59)77-53)81-50-42(69)39(66)35(62)23(3)74-50/h21-54,58-72H,6-20H2,1-5H3/t21-,22+,23+,24+,25+,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-,42-,43-,44-,45-,46+,47+,48+,49-,50+,51-,52+,53+,54+,55+,56+,57-/m1/s1

InChI Key

NAAOUKHMBUHJSW-SHYJAFBNSA-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
Triterpenoid
Spirostane skeleton
Oligosaccharide
O-glycosyl compound
Glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
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	-0.49	ALOGPS
logP	-2.5	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	414.21 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	279.94 m³·mol⁻¹	ChemAxon
Polarizability	127.58 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

C00053944

Chemspider ID

113385344

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163183882

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Agamenoside G (NP0084503)

MOL for NP0084503 (Agamenoside G)

3D MOL for NP0084503 (Agamenoside G)

3D SDF for NP0084503 (Agamenoside G)

3D-SDF for NP0084503 (Agamenoside G)

PDB for NP0084503 (Agamenoside G)

3D PDB for NP0084503 (Agamenoside G)

SMILES for NP0084503 (Agamenoside G)

INCHI for NP0084503 (Agamenoside G)

Structure for NP0084503 (Agamenoside G)

3D Structure for NP0084503 (Agamenoside G)