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Showing NP-Card for Gibberellin A37 glucosyl ester (NP0334008)

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Record Information
Version2.0
Created at2024-09-09 21:39:15 UTC
Updated at2024-09-09 21:39:15 UTC
NP-MRD IDNP0334008
Secondary Accession NumbersNone
Natural Product Identification
Common NameGibberellin A37 glucosyl ester
DescriptionConstituent of the seeds of Phaseolus vulgaris (kidney beans). Gibberellin A37 glucosyl ester is found in pulses, yellow wax bean, and green bean.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334008 (Gibberellin A37 glucosyl ester)


  Mrv2104 05252300112D          

 46 51  0  0  1  0            999 V2000
    0.0781    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    2.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -3.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    1.6767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1530   -2.7419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7156    1.7151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5297   -0.1275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9405    0.3785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8171   -3.2314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5730   -2.9010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6649   -2.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6762    0.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8486   -0.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008   -1.5916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9267    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -0.1117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2970    0.9320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4209   -1.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 34  1  0  0  0  0
M  END
Download

3D MOL for NP0334008 (Gibberellin A37 glucosyl ester)

Download
3D SDF for NP0334008 (Gibberellin A37 glucosyl ester)

  Mrv2104 05252300112D          

 46 51  0  0  1  0            999 V2000
    0.0781    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    2.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -3.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    1.6767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7156    1.7151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5297   -0.1275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9405    0.3785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8171   -3.2314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5730   -2.9010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6649   -2.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6762    0.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8486   -0.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008   -1.5916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9267    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -0.1117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4916    1.8639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2970    0.9320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3052   -3.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -0.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252   -4.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371   -3.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -1.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982   -1.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948    0.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    1.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449   -1.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4889   -2.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3290   -2.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -2.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    1.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -1.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
 24  2  1  1  0  0  0
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  5  6  1  0  0  0  0
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  7 11  1  0  0  0  0
 26  7  1  0  0  0  0
 12  8  1  0  0  0  0
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 13  9  1  0  0  0  0
  9 27  1  0  0  0  0
 25 10  1  0  0  0  0
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 23 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334008

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@]3(CC1=C)[C@@]([H])(CC2)[C@]12CC[C@]([H])(O)[C@@](C)(C(=O)OC1)[C@@]2([H])[C@]3([H])C(=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O10/c1-11-7-26-8-12(11)3-4-14(26)25-6-5-15(28)24(2,23(33)34-10-25)20(25)16(26)21(32)36-22-19(31)18(30)17(29)13(9-27)35-22/h12-20,22,27-31H,1,3-10H2,2H3/t12-,13-,14+,15+,16-,17-,18+,19-,20-,22+,24-,25+,26-/m1/s1

> <INCHI_KEY>
BQKJRWQLMRWZET-GVXWFJIFSA-N

> <FORMULA>
C26H36O10

> <MOLECULAR_WEIGHT>
508.564

> <EXACT_MASS>
508.230847359

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
480.31102503217744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,2R,5R,8S,9S,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylate

> <JCHEM_LOGP>
-0.5291725796666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.17364134887185

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19375096812891

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936792423472

> <JCHEM_POLAR_SURFACE_AREA>
162.97999999999996

> <JCHEM_REFRACTIVITY>
121.23169999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,2R,5R,8S,9S,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334008 (Gibberellin A37 glucosyl ester)
Download
PDB for NP0334008 (Gibberellin A37 glucosyl ester)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       0.146   0.986   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.745  -1.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.698   4.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.292   4.626   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.589   1.252   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.450   2.370   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.961   0.710   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.192   2.482   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.741  -5.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.057   3.509   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.572   1.567   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.961   3.130   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.152  -5.118   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.069   3.201   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.589  -0.238   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.489   0.706   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.392  -6.032   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.803  -5.415   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.974  -3.885   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.862   1.434   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.317  -0.824   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.735  -2.971   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.196   0.901   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.129  -0.209   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.518   3.479   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.288   1.740   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.570  -7.265   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.027  -1.672   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.220  -7.562   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.043  -6.329   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.386  -3.268   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.783  -2.292   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.630   0.339   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.167   2.441   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.324  -3.588   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.906  -1.441   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0       0.520   3.672   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.913  -4.204   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.529   3.195   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.469  -1.502   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.056   0.143   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.981  -6.649   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.214  -4.799   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.563  -4.501   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.273   2.050   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.495  -2.057   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   24                                                            
CONECT    3    4   12                                                       
CONECT    4    3   14                                                       
CONECT    5    6   15                                                       
CONECT    6    5   25                                                       
CONECT    7   11   26                                                       
CONECT    8   12   26                                                       
CONECT    9   13   27                                                       
CONECT   10   25   34                                                       
CONECT   11    1    7   12                                                  
CONECT   12    3    8   11   37                                             
CONECT   13    9   38   17   35                                             
CONECT   14    4   39   25   26                                             
CONECT   15    5   40   24   28                                             
CONECT   16   41   20   21   26                                             
CONECT   17   13   42   18   29                                             
CONECT   18   17   43   19   30                                             
CONECT   19   18   44   22   31                                             
CONECT   20   16   45   24   25                                             
CONECT   21   16   32   36                                                  
CONECT   22   19   46   35   36                                             
CONECT   23   24   33   34                                                  
CONECT   24    2   15   20   23                                             
CONECT   25    6   10   14   20                                             
CONECT   26    7    8   14   16                                             
CONECT   27    9                                                            
CONECT   28   15                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32   21                                                            
CONECT   33   23                                                            
CONECT   34   10   23                                                       
CONECT   35   13   22                                                       
CONECT   36   21   22                                                       
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   22                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

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3D PDB for NP0334008 (Gibberellin A37 glucosyl ester)
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SMILES for NP0334008 (Gibberellin A37 glucosyl ester)
[H][C@@]12C[C@]3(CC1=C)[C@@]([H])(CC2)[C@]12CC[C@]([H])(O)[C@@](C)(C(=O)OC1)[C@@]2([H])[C@]3([H])C(=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
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INCHI for NP0334008 (Gibberellin A37 glucosyl ester)
InChI=1S/C26H36O10/c1-11-7-26-8-12(11)3-4-14(26)25-6-5-15(28)24(2,23(33)34-10-25)20(25)16(26)21(32)36-22-19(31)18(30)17(29)13(9-27)35-22/h12-20,22,27-31H,1,3-10H2,2H3/t12-,13-,14+,15+,16-,17-,18+,19-,20-,22+,24-,25+,26-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC26H36O10
Average Mass508.5640 Da
Monoisotopic Mass508.23085 Da
IUPAC Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,2R,5R,8S,9S,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylate
Traditional Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,2R,5R,8S,9S,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylate
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@]3(CC1=C)[C@@]([H])(CC2)[C@]12CC[C@]([H])(O)[C@@](C)(C(=O)OC1)[C@@]2([H])[C@]3([H])C(=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C26H36O10/c1-11-7-26-8-12(11)3-4-14(26)25-6-5-15(28)24(2,23(33)34-10-25)20(25)16(26)21(32)36-22-19(31)18(30)17(29)13(9-27)35-22/h12-20,22,27-31H,1,3-10H2,2H3/t12-,13-,14+,15+,16-,17-,18+,19-,20-,22+,24-,25+,26-/m1/s1
InChI KeyBQKJRWQLMRWZET-GVXWFJIFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentDiterpene glycosides  
Alternative Parents
Substituents
  • Diterpene glycoside
    • 

  • Diterpenoid
    • 

  • Diterpene lactone
    • 

  • Gibberellane diterpenoid
    • 

  • Gibberellin
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Fatty acyl glycoside
    • 

  • Fatty alcohol ester
    • 

  • Alkyl glycoside
    • 

  • Secoiridoid-skeleton
    • 

  • Fatty alcohol
    • 

  • Delta_valerolactone
    • 

  • Fatty acid ester
    • 

  • Delta valerolactone
    • 

  • Beta-hydroxy acid
    • 

  • Fatty acyl
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Hydroxy acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.53ChemAxon
pKa (Strongest Acidic)12.19ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area162.98 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity121.23 m³·mol⁻¹ChemAxon
Polarizability480.31 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available