NP-MRD: Showing NP-Card for Desglucoparillin (NP0335939)

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Record Information

Version

2.0

Created at

2024-09-11 03:57:14 UTC

Updated at

2024-09-11 03:57:14 UTC

NP-MRD ID

NP0335939

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Desglucoparillin

Description

Based on a literature review very few articles have been published on Desglucoparillin.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306292D          

 62 70  0  0  0  0            999 V2000
    0.8297   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273   -0.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    0.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7808    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609    1.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0292    1.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422    0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075    1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    1.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3143   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3143   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0292   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857    2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0292   -1.0312    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
  2  7  1  0  0  0  0
  2 11  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
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 29  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
 23 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 42  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 50  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 46  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 48  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 50  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
 47 61  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 57  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 59  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 62  1  0  0  0  0
 59 60  1  0  0  0  0
M  END


  Mrv2104 05262306292D          

 62 70  0  0  0  0            999 V2000
    0.8297   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5987   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2422   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0273    0.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9878    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075    1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    1.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0286    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4572   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8857   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6006   -3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0292   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 61  1  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 57  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 59  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 62  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335939

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1/C45H74O17/c1-19-8-13-45(56-17-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)58-42-38(54)35(51)39(61-41-37(53)33(49)31(47)21(3)57-41)29(60-42)18-55-40-36(52)34(50)32(48)28(16-46)59-40/h19-42,46-54H,6-18H2,1-5H3

> <INCHI_KEY>
UBMCTHWOOSUTHL-UHFFFAOYNA-N

> <FORMULA>
C45H74O17

> <MOLECULAR_WEIGHT>
887.07

> <EXACT_MASS>
886.492600923

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
97.62981447685986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
1.067287965000003

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.205927070655967

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.759526803850454

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182608900961

> <JCHEM_POLAR_SURFACE_AREA>
255.90999999999994

> <JCHEM_REFRACTIVITY>
215.11210000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       1.549  -1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.549  -2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.214  -1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.118  -2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.118  -4.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.214  -5.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.549  -4.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.881  -5.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.215  -4.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.215  -2.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.881  -1.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.881  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.215   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.550  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.709   1.147   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.550  -1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.013  -2.402   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.919  -1.155   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.384  -0.680   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.384   0.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.791   0.234   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.036   1.140   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.874   2.672   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.121   3.575   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.013   0.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.919   1.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.444   2.800   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.467   3.298   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.223   2.392   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.452  -5.005   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.787  -4.235   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.787  -2.695   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.119  -1.925   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.119  -0.385   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.453   0.385   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.453   1.925   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.119   2.695   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.119   4.235   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.787   5.005   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.787   6.545   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.119  -6.545   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.119  -5.005   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.453  -4.235   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.785  -5.005   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -9.120   1.925   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.785   2.695   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.785   4.235   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.453   5.005   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.453   6.545   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.453  -2.695   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.785  -1.925   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.120  -2.695   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.120  -4.235   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -10.454  -5.005   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.454  -6.545   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -10.454  -0.385   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -10.454  -1.925   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -11.787  -2.695   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -11.787  -4.235   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -13.121  -5.005   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -9.120   5.005   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -13.121  -1.925   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   25                                             
CONECT   15   14                                                            
CONECT   16   10   14   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26   29                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23                                                            
CONECT   25   14   18   26                                                  
CONECT   26   20   25   27                                                  
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   20   28                                                       
CONECT   30    5   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   50                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   46                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   48                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   31   41   43                                                  
CONECT   43   42   44   50                                                  
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   36   45   47                                                  
CONECT   47   46   48   61                                                  
CONECT   48   38   47   49                                                  
CONECT   49   48                                                            
CONECT   50   33   43   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   52   56   58                                                  
CONECT   58   57   59   62                                                  
CONECT   59   54   58   60                                                  
CONECT   60   59                                                            
CONECT   61   47                                                            
CONECT   62   58                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₄O₁₇

Average Mass

887.0700 Da

Monoisotopic Mass

886.49260 Da

IUPAC Name

2-[(4,5-dihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1/C45H74O17/c1-19-8-13-45(56-17-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)58-42-38(54)35(51)39(61-41-37(53)33(49)31(47)21(3)57-41)29(60-42)18-55-40-36(52)34(50)32(48)28(16-46)59-40/h19-42,46-54H,6-18H2,1-5H3

InChI Key

UBMCTHWOOSUTHL-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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	1.07	ChemAxon
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	255.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	215.11 m³·mol⁻¹	ChemAxon
Polarizability	97.63 Å³	ChemAxon
Number of Rings	9	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

Not Available

Showing NP-Card for Desglucoparillin (NP0335939)

MOL for NP0335939 (Desglucoparillin)

3D MOL for NP0335939 (Desglucoparillin)

3D SDF for NP0335939 (Desglucoparillin)

3D-SDF for NP0335939 (Desglucoparillin)

PDB for NP0335939 (Desglucoparillin)

3D PDB for NP0335939 (Desglucoparillin)

SMILES for NP0335939 (Desglucoparillin)

INCHI for NP0335939 (Desglucoparillin)

Structure for NP0335939 (Desglucoparillin)

3D Structure for NP0335939 (Desglucoparillin)