NP-MRD: Showing NP-Card for 4´-O-β-glucopyranosyl aspecioside (NP0341890)

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Record Information

Version

2.0

Created at

2024-10-16 14:45:22 UTC

Updated at

2024-10-18 00:01:48 UTC

NP-MRD ID

NP0341890

Natural Product DOI

https://doi.org/10.57994/3378

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4´-O-β-glucopyranosyl aspecioside

Description

Based on a literature review very few articles have been published on 4´-O-β-glucopyranosyl aspecioside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01132314572D          

 52 59  0  0  1  0            999 V2000
   -4.8152   -4.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -4.4640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7227   -5.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2546   -5.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106   -5.3852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6303   -6.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -4.7545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5667   -4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -5.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -3.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -3.8333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7515   -3.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -2.4267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5000   -1.6508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3121   -1.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2485   -0.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -2.5719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1273   -3.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758   -1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6242   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -0.6798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5318   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0924   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -0.1943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0636    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.2912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1561   -0.4847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6879    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -1.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4364   -1.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -2.0366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9970   -2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -1.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6083   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -0.6299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6195   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -1.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5794   -2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843   -2.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501   -2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768   -3.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    0.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    0.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -0.0491    0.0000 C   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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  6  0  0  0
 30 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 26  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  6  0  0  0
 38 36  1  0  0  0  0
 38 39  1  6  0  0  0
 40 38  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  2  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
 44 48  1  0  0  0  0
 46 49  2  0  0  0  0
 40 50  1  6  0  0  0
 28 51  1  1  0  0  0
 28 52  1  0  0  0  0
 23 52  1  0  0  0  0
M  END


  Mrv2104 01132314572D          

 52 59  0  0  1  0            999 V2000
   -4.8152   -4.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -4.4640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7227   -5.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2546   -5.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106   -5.3852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6303   -6.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -4.7545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5667   -4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -5.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -3.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -3.8333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7515   -3.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -2.4267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5000   -1.6508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3121   -1.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2485   -0.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -2.5719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1273   -3.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758   -1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6242   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -0.6798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5318   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0924   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -0.1943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0636    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.2912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1561   -0.4847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6879    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -1.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4364   -1.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -2.0366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9970   -2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -1.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6083   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -0.6299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6195   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -1.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5794   -2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843   -2.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501   -2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768   -3.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    0.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    0.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -0.0491    0.0000 C   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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
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 31 30  1  0  0  0  0
 31 32  1  6  0  0  0
 30 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 26  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  6  0  0  0
 38 36  1  0  0  0  0
 38 39  1  6  0  0  0
 40 38  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  2  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
 44 48  1  0  0  0  0
 46 49  2  0  0  0  0
 40 50  1  6  0  0  0
 28 51  1  1  0  0  0
 28 52  1  0  0  0  0
 23 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341890

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@H]3O[C@]33[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O15/c1-14-29(49-31-27(42)25(40)24(39)19(12-36)48-31)26(41)28(43)30(46-14)47-17-4-6-32(2)16(9-17)10-22-35(50-22)20(32)11-21(37)33(3)18(5-7-34(33,35)44)15-8-23(38)45-13-15/h8,14,16-22,24-31,36-37,39-44H,4-7,9-13H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-/m1/s1

> <INCHI_KEY>
MECLZPKUEHSELU-SKEOSEEBSA-N

> <FORMULA>
C35H52O15

> <MOLECULAR_WEIGHT>
712.786

> <EXACT_MASS>
712.330620974

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.72440838742924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-13,18-dihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadecan-15-yl]-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
-1.5748101443333322

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.919416579286402

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.846094630154107

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652577543

> <JCHEM_POLAR_SURFACE_AREA>
237.58999999999995

> <JCHEM_REFRACTIVITY>
167.6645

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-13,18-dihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadecan-15-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JAN-23         0                                  
HETATM    1  O   UNK     0      -8.988  -8.062   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.472  -8.333   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.949  -9.781   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.942 -10.959   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.433 -10.052   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.910 -11.501   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.440  -8.875   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.924  -9.146   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.401 -10.594   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.964  -7.427   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.480  -7.156   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.003  -5.707   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.010  -4.530   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.533  -3.081   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.049  -2.810   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.541  -1.904   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.064  -0.456   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.494  -4.801   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.971  -6.249   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.501  -3.624   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.025  -2.175   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.032  -0.998   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.516  -1.269   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.993  -2.717   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.523  -2.988   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.516  -1.811   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.039  -3.259   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.993  -0.363   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.985   0.815   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.501   0.544   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.025  -0.905   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.017   0.273   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.032  -2.082   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       4.548  -2.353   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       3.555  -3.531   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.071  -3.802   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.594  -5.250   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.064  -2.624   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.736  -4.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.541  -1.176   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.756  -0.231   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.031  -1.095   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.603  -2.574   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.548  -3.790   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.087  -3.740   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.611  -5.188   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.395  -6.134   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.120  -5.269   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.090  -5.616   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.652   0.360   0.000  0.00  0.00           O+0
HETATM   51  H   UNK     0       0.470   1.086   0.000  0.00  0.00           H+0
HETATM   52  C   UNK     0      -0.523  -0.092   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   52                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   33                                             
CONECT   27   26                                                            
CONECT   28   26   29   51   52                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   32   33   40                                             
CONECT   32   31   30                                                       
CONECT   33   31   26   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40   43                                             
CONECT   39   38                                                            
CONECT   40   38   31   41   50                                             
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38   44                                                  
CONECT   44   43   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47   44                                                       
CONECT   49   46                                                            
CONECT   50   40                                                            
CONECT   51   28                                                            
CONECT   52   28   23                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₁₅

Average Mass

712.7860 Da

Monoisotopic Mass

712.33062 Da

IUPAC Name

4-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-13,18-dihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadecan-15-yl]-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@H]3O[C@]33[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H52O15/c1-14-29(49-31-27(42)25(40)24(39)19(12-36)48-31)26(41)28(43)30(46-14)47-17-4-6-32(2)16(9-17)10-22-35(50-22)20(32)11-21(37)33(3)18(5-7-34(33,35)44)15-8-23(38)45-13-15/h8,14,16-22,24-31,36-37,39-44H,4-7,9-13H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-/m1/s1

InChI Key

MECLZPKUEHSELU-SKEOSEEBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	paola.rubiano.buitrago@gmail.com	Cornell University	Paola Andrea Rubiano Buitrago	2024-10-16	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	paola.rubiano.buitrago@gmail.com	Cornell University	Paola Andrea Rubiano Buitrago	2024-10-16	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	paola.rubiano.buitrago@gmail.com	Cornell University	Paola Andrea Rubiano Buitrago	2024-10-16	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	paola.rubiano.buitrago@gmail.com	Cornell University	Paola Andrea Rubiano Buitrago	2024-10-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD3OD, experimental)	paola.rubiano.buitrago@gmail.com	Cornell University	Paola Andrea Rubiano Buitrago	2024-10-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	paola.rubiano.buitrago@gmail.com	Cornell University	Paola Andrea Rubiano Buitrago	2024-10-16	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Asclepias syriaca		Not Available

Chemical Taxonomy

Classification

Not classified

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	-1.6	ChemAxon
pKa (Strongest Acidic)	9.85	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	237.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	167.66 m³·mol⁻¹	ChemAxon
Polarizability	73.72 Å³	ChemAxon
Number of Rings	8	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 4´-O-β-glucopyranosyl aspecioside (NP0341890)

MOL for NP0341890 (4´-O-β-glucopyranosyl aspecioside)

3D MOL for NP0341890 (4´-O-β-glucopyranosyl aspecioside)

3D SDF for NP0341890 (4´-O-β-glucopyranosyl aspecioside)

3D-SDF for NP0341890 (4´-O-β-glucopyranosyl aspecioside)

PDB for NP0341890 (4´-O-β-glucopyranosyl aspecioside)

3D PDB for NP0341890 (4´-O-β-glucopyranosyl aspecioside)

SMILES for NP0341890 (4´-O-β-glucopyranosyl aspecioside)

INCHI for NP0341890 (4´-O-β-glucopyranosyl aspecioside)

Structure for NP0341890 (4´-O-β-glucopyranosyl aspecioside)

3D Structure for NP0341890 (4´-O-β-glucopyranosyl aspecioside)