NP-MRD: Showing NP-Card for (-)-Perennisaponin E (NP0071596)

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Record Information

Version

2.0

Created at

2022-04-28 16:57:03 UTC

Updated at

2022-04-28 16:57:03 UTC

NP-MRD ID

NP0071596

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Perennisaponin E

Description

(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(3S)-3-{[(3S)-3-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (-)-Perennisaponin E is found in Bellis perennis . Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(3S)-3-{[(3S)-3-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218572D          

109118  0  0  1  0            999 V2000
  -12.8605    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.8605    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1460    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4315    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4315    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0026    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4719    1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2465    1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6598    4.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2868    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6670    5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5333    6.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.0039    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -15.7184    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -13.5749    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END

     RDKit          3D

229238  0  0  0  0  0  0  0  0999 V2000
    4.9413   -2.8887   -5.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -1.6404   -4.4204 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7166   -1.8413   -3.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -0.4448   -5.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    0.7406   -4.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    1.0231   -4.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    1.6494   -4.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    2.7569   -3.2763 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4170    2.5480   -1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.0597   -3.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6036    4.4292   -7.1332 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1658    3.5634   -8.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    4.3793   -7.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    5.0342   -6.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    5.4358   -5.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282218572D          

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 34 35  1  1  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  1  0  0  0
 39 43  1  6  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  6  0  0  0
 48 51  1  1  0  0  0
 52 51  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 52 57  1  0  0  0  0
 57 58  1  1  0  0  0
 56 59  1  1  0  0  0
 55 60  1  6  0  0  0
 54 61  1  1  0  0  0
 47 62  1  6  0  0  0
 38 63  1  1  0  0  0
 37 64  1  1  0  0  0
 33 65  1  6  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  6  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  6  0  0  0
 75 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 78 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  6  0  0  0
 81 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 84 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 87 89  1  6  0  0  0
 32 90  1  6  0  0  0
 31 91  1  6  0  0  0
 11 92  1  1  0  0  0
  8 93  1  6  0  0  0
  5 94  1  6  0  0  0
  3 95  1  6  0  0  0
  3 96  1  1  0  0  0
 96 97  1  0  0  0  0
  2 98  1  6  0  0  0
 99 98  1  6  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
 99104  1  0  0  0  0
104105  1  1  0  0  0
103106  1  1  0  0  0
102107  1  6  0  0  0
101108  1  1  0  0  0
  1109  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0071596

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3O[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/C75H120O34/c1-30(77)21-45(81)97-31(2)22-46(82)98-32(3)23-47(83)99-33(4)24-48(84)104-61-51(87)36(7)102-68(62(61)107-66-57(93)54(90)59(37(8)103-66)105-64-58(94)60(41(79)28-96-64)106-65-55(91)52(88)49(85)34(5)100-65)109-69(95)75-20-19-70(9,10)25-39(75)38-15-16-43-71(11)26-40(78)63(108-67-56(92)53(89)50(86)35(6)101-67)72(12,29-76)42(71)17-18-73(43,13)74(38,14)27-44(75)80/h15,30-37,39-44,49-68,76-80,85-94H,16-29H2,1-14H3/t30-,31-,32-,33-,34-,35-,36+,37-,39-,40-,41+,42+,43+,44+,49-,50-,51-,52+,53+,54-,55+,56+,57+,58+,59-,60-,61-,62+,63-,64-,65-,66-,67-,68+,71-,72-,73+,74+,75+/m0/s1

> <INCHI_KEY>
VPSJNPFZPBIXMA-SQSXGUJASA-N

> <FORMULA>
C75H120O34

> <MOLECULAR_WEIGHT>
1565.751

> <EXACT_MASS>
1564.766100944

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
229

> <JCHEM_AVERAGE_POLARIZABILITY>
161.8884833908004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(3S)-3-{[(3S)-3-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
-0.41522776333333894

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.091092413547049

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.679077626016431

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6272928014123984

> <JCHEM_POLAR_SURFACE_AREA>
518.0200000000001

> <JCHEM_REFRACTIVITY>
368.1108999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(3S)-3-{[(3S)-3-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0     -24.006   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -24.006  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.673  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.339  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.339   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -22.673   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.005   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.672  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -20.005  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.947   2.490   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -15.393   2.490   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337   7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -12.432   8.946   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -12.003   6.930   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.669   9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.336   5.390   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -6.668   0.770   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -0.000   9.240   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      -6.668  10.010   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0     -17.338  10.010   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0     -18.045  10.647   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0     -21.339   7.700   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0     -23.396  12.910   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0     -21.950  12.910   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0     -22.766  14.216   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0     -25.340  11.550   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0     -26.674  10.780   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0     -26.674   9.240   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0     -28.007   8.470   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0     -29.341   9.240   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0     -29.341  10.780   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0     -28.007  11.550   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0     -28.007  13.090   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0     -30.675  11.550   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0     -30.675   8.470   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0     -28.007   6.930   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0     -25.340   8.470   0.000  0.00  0.00           O+0
CONECT    1    2    6  109                                                  
CONECT    2    1    3   98                                                  
CONECT    3    2    4   95   96                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   94                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   93                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   92                                             
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   23                                                  
CONECT   16   15   17   20   26                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   11                                                       
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22   15                                                       
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   16   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   91                                                  
CONECT   32   31   33   90                                                  
CONECT   33   32   34   65                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   64                                                  
CONECT   38   37   39   63                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40                                                            
CONECT   43   39   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   62                                                  
CONECT   48   47   49   51                                                  
CONECT   49   48   44   50                                                  
CONECT   50   49                                                            
CONECT   51   48   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   61                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57   59                                                  
CONECT   57   56   52   58                                                  
CONECT   58   57                                                            
CONECT   59   56                                                            
CONECT   60   55                                                            
CONECT   61   54                                                            
CONECT   62   47                                                            
CONECT   63   38                                                            
CONECT   64   37                                                            
CONECT   65   33   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81                                                       
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87                                                       
CONECT   87   86   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87                                                            
CONECT   90   32                                                            
CONECT   91   31                                                            
CONECT   92   11                                                            
CONECT   93    8                                                            
CONECT   94    5                                                            
CONECT   95    3                                                            
CONECT   96    3   97                                                       
CONECT   97   96                                                            
CONECT   98    2   99                                                       
CONECT   99   98  100  104                                                  
CONECT  100   99  101                                                       
CONECT  101  100  102  108                                                  
CONECT  102  101  103  107                                                  
CONECT  103  102  104  106                                                  
CONECT  104  103   99  105                                                  
CONECT  105  104                                                            
CONECT  106  103                                                            
CONECT  107  102                                                            
CONECT  108  101                                                            
CONECT  109    1                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  236    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₇₅H₁₂₀O₃₄

Average Mass

1565.7510 Da

Monoisotopic Mass

1564.76610 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](O)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3O[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/C75H120O34/c1-30(77)21-45(81)97-31(2)22-46(82)98-32(3)23-47(83)99-33(4)24-48(84)104-61-51(87)36(7)102-68(62(61)107-66-57(93)54(90)59(37(8)103-66)105-64-58(94)60(41(79)28-96-64)106-65-55(91)52(88)49(85)34(5)100-65)109-69(95)75-20-19-70(9,10)25-39(75)38-15-16-43-71(11)26-40(78)63(108-67-56(92)53(89)50(86)35(6)101-67)72(12,29-76)42(71)17-18-73(43,13)74(38,14)27-44(75)80/h15,30-37,39-44,49-68,76-80,85-94H,16-29H2,1-14H3/t30-,31-,32-,33-,34-,35-,36+,37-,39-,40-,41+,42+,43+,44+,49-,50-,51-,52+,53+,54-,55+,56+,57+,58+,59-,60-,61-,62+,63-,64-,65-,66-,67-,68+,71-,72-,73+,74+,75+/m0/s1

InChI Key

VPSJNPFZPBIXMA-SQSXGUJASA-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
Bellis perennis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
12-alpha-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
Steroid
Pentacarboxylic acid or derivatives
O-glycosyl compound
Glycosyl compound
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Oxane
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
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	1.37	ALOGPS
logP	-0.42	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	518.02 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	368.11 m³·mol⁻¹	ChemAxon
Polarizability	161.89 Å³	ChemAxon
Number of Rings	10	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

163073812

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Perennisaponin E (NP0071596)

MOL for NP0071596 ((-)-Perennisaponin E)

3D MOL for NP0071596 ((-)-Perennisaponin E)

3D SDF for NP0071596 ((-)-Perennisaponin E)

3D-SDF for NP0071596 ((-)-Perennisaponin E)

PDB for NP0071596 ((-)-Perennisaponin E)

3D PDB for NP0071596 ((-)-Perennisaponin E)

SMILES for NP0071596 ((-)-Perennisaponin E)

INCHI for NP0071596 ((-)-Perennisaponin E)

Structure for NP0071596 ((-)-Perennisaponin E)

3D Structure for NP0071596 ((-)-Perennisaponin E)