NP-MRD: Showing NP-Card for Polianthoside G (NP0079258)

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Record Information

Version

2.0

Created at

2022-04-29 00:17:44 UTC

Updated at

2022-04-29 00:17:44 UTC

NP-MRD ID

NP0079258

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polianthoside G

Description

(2R,3R,4S,5R,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-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. Polianthoside G is found in Polianthes tuberosa . Based on a literature review very few articles have been published on (2R,3R,4S,5R,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202172D          

 95105  0  0  1  0            999 V2000
    2.6857   -0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8431    0.8955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    0.8046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9944    0.0491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5057   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    0.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9914    0.9367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2793    1.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124    1.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.2627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5275   -0.2858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6091   -1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054    1.5514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0899    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0631    3.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4589    3.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6434    4.7678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4321    5.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0362    4.4482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8517    3.6441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4558    3.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    4.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    5.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0393    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2238    6.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    0.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7594   -0.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029   -0.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    1.0772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5345    0.3216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0458   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.5034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3832    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255    0.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.0705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5715   -1.4907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3915   -1.3999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7228   -0.6443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2342    0.0204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5655    0.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428   -0.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -2.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -1.9737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1889   -2.6384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0088   -2.5475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.4688   -2.2750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9575   -2.9397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6262   -3.6952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8062   -3.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1148   -4.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7835   -5.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7774   -2.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8001   -1.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6442   -1.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576   -3.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -4.0587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1662   -3.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4810   -6.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6383   -8.2285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8183   -8.3194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3297   -7.6547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.4870   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1270   -8.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8123   -6.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4749   -4.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9635   -5.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -2.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  1  6  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  6  0  0  0
  8 10  1  6  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  1  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
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 23 26  1  6  0  0  0
 22 27  1  6  0  0  0
 21 28  1  6  0  0  0
 28 29  1  0  0  0  0
 16 30  1  6  0  0  0
 11 31  1  1  0  0  0
  5 32  1  6  0  0  0
  3 33  1  1  0  0  0
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 36 95  1  6  0  0  0
M  END

     RDKit          3D

199209  0  0  0  0  0  0  0  0999 V2000
    9.8097   -2.6642    1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4235   -1.2511    1.0478 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2313   -0.8501    1.8752 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6177    0.5350    2.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5655    1.4712    1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    0.5543    1.7910 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1723    1.0007    1.0390 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5786    2.2629    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    2.7314    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 99  1  6
  1 96  1  0
  1 97  1  0
  1 98  1  0
 14114  1  1
 16115  1  1
 17116  1  0
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 18118  1  0
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 21120  1  6
 23121  1  6
 24122  1  0
 24123  1  0
 25124  1  0
 26125  1  1
 27126  1  0
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 30128  1  1
 32129  1  1
 33130  1  0
 33131  1  0
 34132  1  0
 35133  1  1
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 37135  1  1
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 43140  1  6
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 83187  1  0
 83188  1  0
 85189  1  1
 87190  1  1
 88191  1  0
 88192  1  0
 89193  1  0
 90194  1  1
 91195  1  0
 92196  1  6
 93197  1  0
 94198  1  6
 95199  1  0
M  END


  Mrv1652304292202172D          

 95105  0  0  1  0            999 V2000
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    3.6631    0.8046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9944    0.0491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8154    0.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9914    0.9367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2793    1.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0079258

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C62H104O33/c1-22(20-83-54-46(78)42(74)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-56-48(80)44(76)50(35(19-67)90-56)91-59-53(52(41(73)34(18-66)89-59)93-57-47(79)43(75)39(71)32(16-64)87-57)94-58-49(81)51(40(72)33(17-65)88-58)92-55-45(77)37(69)29(68)21-84-55/h22-59,63-82H,5-21H2,1-4H3/t22-,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+,58+,59+,60+,61+,62-/m1/s1

> <INCHI_KEY>
SVYMVHYOPRFIGU-DUTPIJHTSA-N

> <FORMULA>
C62H104O33

> <MOLECULAR_WEIGHT>
1377.481

> <EXACT_MASS>
1376.645985809

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_ATOM_COUNT>
199

> <JCHEM_AVERAGE_POLARIZABILITY>
142.73318201254614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-5.823497568999999

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.832148016521465

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.422877700852808

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216354192804

> <JCHEM_POLAR_SURFACE_AREA>
524.5900000000001

> <JCHEM_REFRACTIVITY>
311.44329999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-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       5.013  -0.980   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.395   0.431   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.307   1.672   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.838   1.502   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.456   0.092   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.544  -1.149   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.989   0.244   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.317   1.748   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.988   2.526   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.850   1.901   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.468   0.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.318  -0.534   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.470  -2.066   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.940   0.943   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.285   2.444   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.757   2.896   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.101   4.397   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.573   4.849   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.918   6.350   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.790   7.399   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.134   8.900   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.607   9.352   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.734   8.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.390   6.802   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      19.518   5.754   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      20.206   8.756   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      17.951  10.853   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.007   9.949   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.351  11.450   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      15.885   1.847   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.618  -0.534   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.219  -1.246   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.689   3.082   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.158   3.252   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.246   2.011   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.864   0.600   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.952  -0.640   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.421  -0.471   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.197   0.940   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.715   2.180   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.728   1.109   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.640  -0.132   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.021  -1.542   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.934  -2.783   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.464  -2.613   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.083  -1.203   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.170   0.038   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.789   1.448   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.613  -1.033   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.376  -3.854   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.907  -3.684   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.819  -4.925   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.350  -4.755   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.968  -3.345   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.056  -2.104   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.525  -2.274   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -9.675  -0.694   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -11.205  -0.524   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -11.499  -3.175   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -10.262  -5.996   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -11.793  -5.827   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -12.411  -4.416   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -13.942  -4.247   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -14.854  -5.487   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -14.235  -6.898   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -12.705  -7.067   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -15.148  -8.139   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -14.529  -9.549   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -16.385  -5.318   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -14.560  -2.836   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -12.402  -2.876   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -7.201  -6.335   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -8.113  -7.576   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -9.644  -7.407   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0     -10.556  -8.647   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -9.937 -10.058   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -8.407 -10.227   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -7.495  -8.987   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      -5.964  -9.156   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -7.788 -11.638   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -8.700 -12.878   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0     -10.231 -12.709   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0     -11.143 -13.950   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -10.525 -15.360   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -8.994 -15.530   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -8.082 -14.289   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -6.551 -14.458   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -8.376 -16.940   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0     -11.437 -16.601   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0     -10.850 -11.298   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0     -12.086  -8.478   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0     -12.999  -9.718   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      -2.315  -4.193   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      -0.784  -4.363   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0       3.483  -0.810   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   36                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7   32                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   14   31                                             
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   22                                                            
CONECT   28   21   29                                                       
CONECT   29   28                                                            
CONECT   30   16                                                            
CONECT   31   11                                                            
CONECT   32    5                                                            
CONECT   33    3   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35    2   37   95                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   93                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46   42   48                                                  
CONECT   48   47                                                            
CONECT   49   46                                                            
CONECT   50   45   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53   72                                                  
CONECT   53   52   54   60                                                  
CONECT   54   53   55   59                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55   51                                                       
CONECT   57   55   58                                                       
CONECT   58   57                                                            
CONECT   59   54                                                            
CONECT   60   53   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63   71                                                  
CONECT   63   62   64   70                                                  
CONECT   64   63   65   69                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65   61                                                       
CONECT   67   65   68                                                       
CONECT   68   67                                                            
CONECT   69   64                                                            
CONECT   70   63                                                            
CONECT   71   62                                                            
CONECT   72   52   73                                                       
CONECT   73   72   74   78                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   91                                                  
CONECT   76   75   77   90                                                  
CONECT   77   76   78   80                                                  
CONECT   78   77   73   79                                                  
CONECT   79   78                                                            
CONECT   80   77   81                                                       
CONECT   81   80   82   86                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85   89                                                  
CONECT   85   84   86   88                                                  
CONECT   86   85   81   87                                                  
CONECT   87   86                                                            
CONECT   88   85                                                            
CONECT   89   84                                                            
CONECT   90   76                                                            
CONECT   91   75   92                                                       
CONECT   92   91                                                            
CONECT   93   44   94                                                       
CONECT   94   93                                                            
CONECT   95   36                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  210    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₁₀₄O₃₃

Average Mass

1377.4810 Da

Monoisotopic Mass

1376.64599 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C62H104O33/c1-22(20-83-54-46(78)42(74)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-56-48(80)44(76)50(35(19-67)90-56)91-59-53(52(41(73)34(18-66)89-59)93-57-47(79)43(75)39(71)32(16-64)87-57)94-58-49(81)51(40(72)33(17-65)88-58)92-55-45(77)37(69)29(68)21-84-55/h22-59,63-82H,5-21H2,1-4H3/t22-,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+,58+,59+,60+,61+,62-/m1/s1

InChI Key

SVYMVHYOPRFIGU-DUTPIJHTSA-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 amica	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
Furostane-skeleton
Diterpene glycoside
Oligosaccharide
22-hydroxysteroid
Diterpenoid
Hydroxysteroid
Terpene glycoside
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Tetrahydrofuran
Secondary alcohol
Hemiacetal
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	-1.4	ALOGPS
logP	-5.8	ChemAxon
logS	-2.3	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	20	ChemAxon
Polar Surface Area	524.59 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	311.44 m³·mol⁻¹	ChemAxon
Polarizability	142.73 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162901124

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Polianthoside G (NP0079258)

MOL for NP0079258 (Polianthoside G)

3D MOL for NP0079258 (Polianthoside G)

3D SDF for NP0079258 (Polianthoside G)

3D-SDF for NP0079258 (Polianthoside G)

PDB for NP0079258 (Polianthoside G)

3D PDB for NP0079258 (Polianthoside G)

SMILES for NP0079258 (Polianthoside G)

INCHI for NP0079258 (Polianthoside G)

Structure for NP0079258 (Polianthoside G)

3D Structure for NP0079258 (Polianthoside G)