NP-MRD: Showing NP-Card for Agamenoside E (NP0084574)

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Record Information

Version

2.0

Created at

2022-04-29 05:16:37 UTC

Updated at

2022-04-29 05:16:38 UTC

NP-MRD ID

NP0084574

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agamenoside E

Description

(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-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. Thus, (1'r,2R,2's,4's,5R,7's,8'r,9's,12's,13's,16's,18's)-16'-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-10'-one is considered to be a sterol. Agamenoside E is found in Agave americana . Based on a literature review very few articles have been published on (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-10'-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207162D          

 94104  0  0  1  0            999 V2000
    4.4542    1.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    0.6043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6386   -0.1330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2253   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582   -0.3342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7738   -0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441    0.2787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4353    1.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    1.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    0.5463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5863    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811   -0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670   -0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574    0.8587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6817    1.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   -1.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    0.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5617    0.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    0.5563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.1809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9914   -0.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -0.2768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    0.3646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9327    0.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    1.0059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7563    0.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    1.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691    2.4324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0988    3.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    3.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927    2.3845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7460    3.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0230    3.7151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.2824    5.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9296    5.0937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6625    4.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3829    5.7830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2065    5.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6598    6.4244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0301    5.6871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896    7.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7429    7.8509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3726    8.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5665    7.8030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0198    8.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1890    6.5682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9951    7.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7357    5.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466    3.6672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2999    4.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    4.3085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9471    4.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4938    3.5713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0405    2.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3174    3.5234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6877    2.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7707    4.2127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5943    4.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4004    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5768    4.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168    2.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8550    2.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    2.2407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1338    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574    1.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399    2.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4866    1.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097    0.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5800    0.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    0.4604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9084    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    0.5084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3137    1.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  7  6  1  6  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  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  6  0  0  0
  5 16  1  6  0  0  0
  5 17  1  0  0  0  0
  2 17  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
  3 19  1  6  0  0  0
  3 20  1  0  0  0  0
 20 21  1  1  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  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  1  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
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 35 82  1  0  0  0  0
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 29 84  1  0  0  0  0
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 90 92  1  0  0  0  0
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  2 93  1  0  0  0  0
 93 94  2  0  0  0  0
M  END

     RDKit          3D

173183  0  0  0  0  0  0  0  0999 V2000
  -12.3325    5.3656    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2794    4.7136   -0.6394 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1131    4.6497    0.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1792    3.7635   -0.4781 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1040   -2.0506    1.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1182   -1.5241    1.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6515   -0.1528    0.8756 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5640   -1.3755    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5539   -1.3042   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4719   -0.0931   -0.2385 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8537    0.8066    0.8150 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6710    2.0136    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288    1.4803    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8528   -0.4806    0.2099 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5292   -1.4336   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509   -1.0778   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2990   -1.7308   -2.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6460    0.0183   -0.6753 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292207162D          

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M  END
> <DATABASE_ID>
NP0084574

> <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(=O)[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])OC[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/C56H90O27/c1-20-8-11-56(73-18-20)21(2)34-29(83-56)13-27-25-7-6-23-12-24(9-10-54(23,4)26(25)14-33(61)55(27,34)5)75-51-43(70)40(67)45(32(17-59)78-51)79-53-48(47(38(65)31(16-58)77-53)81-49-41(68)36(63)28(60)19-72-49)82-52-44(71)46(37(64)30(15-57)76-52)80-50-42(69)39(66)35(62)22(3)74-50/h20-32,34-53,57-60,62-71H,6-19H2,1-5H3/t20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50+,51-,52+,53+,54+,55-,56-/m1/s1

> <INCHI_KEY>
MOURACYJJDSTSZ-LRIOXLTCSA-N

> <FORMULA>
C56H90O27

> <MOLECULAR_WEIGHT>
1195.309

> <EXACT_MASS>
1194.566947638

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
124.69601975211114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-10'-one

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-2.5113317456666655

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.087311308231625

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.67655178566595

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655542356905616

> <JCHEM_POLAR_SURFACE_AREA>
411.05000000000007

> <JCHEM_REFRACTIVITY>
274.66940000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-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       8.315   2.424   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.483   1.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.792  -0.248   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.887  -1.331   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.255  -0.624   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.778  -0.856   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.469   0.520   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.013   1.961   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.532   2.211   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.508   1.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.028   1.269   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.965  -0.421   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.445  -0.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.374   1.603   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.606   3.125   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       9.505  -2.143   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       9.006   0.896   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      10.382   0.205   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       5.946   1.038   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       5.255  -0.338   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       3.717  -0.427   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       4.563  -1.714   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.026  -1.803   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.180  -0.517   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       0.642  -0.606   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.204   0.681   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.741   0.591   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.587   1.878   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      -3.279   0.502   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      -1.896   3.254   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.742   4.541   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.051   5.917   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.514   6.006   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.280   4.451   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.126   5.738   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.663   5.648   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      -5.817   4.362   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      -7.510   6.935   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.818   8.311   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.665   9.598   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      -6.127   9.687   0.000  0.00  0.00           H+0
HETATM   43  C   UNK     0      -9.202   9.508   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.570   8.801   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.048  10.795   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -11.586  10.705   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -12.432  11.992   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0     -13.123  10.616   0.000  0.00  0.00           H+0
HETATM   49  O   UNK     0     -11.741  13.368   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -12.587  14.655   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.896  16.031   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -14.124  14.566   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -14.970  15.852   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -14.815  13.189   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -16.353  13.100   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -13.969  11.903   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -14.660  10.526   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -9.357  12.171   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -10.203  13.458   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -7.820  12.261   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -7.128  13.637   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -5.591  13.726   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -6.973  10.974   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -9.047   6.845   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -9.893   8.132   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -11.431   8.043   0.000  0.00  0.00           C+0
HETATM   67  H   UNK     0     -12.968   7.953   0.000  0.00  0.00           H+0
HETATM   68  C   UNK     0     -12.122   6.666   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -11.276   5.380   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0     -13.659   6.577   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -14.350   5.201   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -14.505   7.864   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0     -16.043   7.774   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0     -13.814   9.240   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0     -12.277   9.329   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -9.738   5.469   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0     -10.929   4.493   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      -8.892   4.183   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -9.583   2.806   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -11.121   2.717   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -7.355   4.272   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      -4.971   3.075   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -6.508   2.985   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      -4.125   1.788   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -4.816   0.412   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0       0.487   2.057   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       2.025   2.146   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       2.871   0.859   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       3.562   2.236   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       4.408   0.949   0.000  0.00  0.00           C+0
HETATM   91  H   UNK     0       4.319   2.486   0.000  0.00  0.00           H+0
HETATM   92  C   UNK     0       5.100   2.325   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       6.637   2.415   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0       7.328   3.791   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17   93                                             
CONECT    3    2    4   19   20                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   16   17                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   13   14                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7                                                       
CONECT   14    7   15   17                                                  
CONECT   15   14                                                            
CONECT   16    5                                                            
CONECT   17    5    2   14   18                                             
CONECT   18   17                                                            
CONECT   19    3                                                            
CONECT   20    3   21   22   90                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   88                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   86                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   84                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   82                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39   81                                             
CONECT   38   37                                                            
CONECT   39   37   40   64                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43   63                                             
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   58                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49   56                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   47   57                                                  
CONECT   57   56                                                            
CONECT   58   45   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   63                                                  
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   60   41                                                       
CONECT   64   39   65   76                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68   75                                             
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75                                                       
CONECT   75   74   66                                                       
CONECT   76   64   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79   81                                                  
CONECT   79   78   80                                                       
CONECT   80   79                                                            
CONECT   81   78   37                                                       
CONECT   82   35   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   29   85                                                  
CONECT   85   84                                                            
CONECT   86   27   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   24   89   90                                             
CONECT   89   88                                                            
CONECT   90   88   20   91   92                                             
CONECT   91   90                                                            
CONECT   92   90   93                                                       
CONECT   93   92    2   94                                                  
CONECT   94   93                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  208    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₉₀O₂₇

Average Mass

1195.3090 Da

Monoisotopic Mass

1194.56695 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(=O)[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])OC[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/C56H90O27/c1-20-8-11-56(73-18-20)21(2)34-29(83-56)13-27-25-7-6-23-12-24(9-10-54(23,4)26(25)14-33(61)55(27,34)5)75-51-43(70)40(67)45(32(17-59)78-51)79-53-48(47(38(65)31(16-58)77-53)81-49-41(68)36(63)28(60)19-72-49)82-52-44(71)46(37(64)30(15-57)76-52)80-50-42(69)39(66)35(62)22(3)74-50/h20-32,34-53,57-60,62-71H,6-19H2,1-5H3/t20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50+,51-,52+,53+,54+,55-,56-/m1/s1

InChI Key

MOURACYJJDSTSZ-LRIOXLTCSA-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
Oxosteroid
12-oxosteroid
O-glycosyl compound
Glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	-0.42	ALOGPS
logP	-2.5	ChemAxon
logS	-2.4	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	14	ChemAxon
Polar Surface Area	411.05 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	274.67 m³·mol⁻¹	ChemAxon
Polarizability	124.7 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

C00054055

Chemspider ID

9215666

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11040496

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Agamenoside E (NP0084574)

MOL for NP0084574 (Agamenoside E)

3D MOL for NP0084574 (Agamenoside E)

3D SDF for NP0084574 (Agamenoside E)

3D-SDF for NP0084574 (Agamenoside E)

PDB for NP0084574 (Agamenoside E)

3D PDB for NP0084574 (Agamenoside E)

SMILES for NP0084574 (Agamenoside E)

INCHI for NP0084574 (Agamenoside E)

Structure for NP0084574 (Agamenoside E)

3D Structure for NP0084574 (Agamenoside E)