NP-MRD: Showing NP-Card for Gomphandranoside C (NP0350654)

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Record Information

Version

2.0

Created at

2025-01-27 05:57:49 UTC

Updated at

2025-07-30 23:35:35 UTC

NP-MRD ID

NP0350654

Natural Product DOI

https://doi.org/10.57994/3633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gomphandranoside C

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04262306052D          

 42 45  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0862   -0.8205    0.0000 H   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
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8070   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8070   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9820   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8070   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0445   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4570   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4570   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2820   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6945   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0445   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  1  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 15 25  1  0  0  0  0
 26 13  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 10  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
  9 36  2  0  0  0  0
 37  7  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  1  0  0  0
  5 39  1  1  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END


  Mrv2104 04262306052D          

 42 45  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0862   -0.8205    0.0000 H   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
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8070   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8070   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9820   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8070   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0445   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4570   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4570   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2820   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6945   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0445   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  1  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 15 25  1  0  0  0  0
 26 13  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 10  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
  9 36  2  0  0  0  0
 37  7  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  1  0  0  0
  5 39  1  1  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350654

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@H](OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](C=C)[C@@H]3CC(OC)OC)[C@H](C)[C@@]1([H])C(=O)OCC2

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O13/c1-5-14-15(9-19(34-3)35-4)16(24(32)38-17-8-13-6-7-36-25(33)20(13)12(17)2)11-37-26(14)40-27-23(31)22(30)21(29)18(10-28)39-27/h5,11-15,17-23,26-31H,1,6-10H2,2-4H3/t12-,13-,14+,15-,17-,18+,20+,21+,22-,23+,26-,27-/m0/s1

> <INCHI_KEY>
OHBOCGRBSRMUKC-UCYUSZKASA-N

> <FORMULA>
C27H40O13

> <MOLECULAR_WEIGHT>
572.604

> <EXACT_MASS>
572.246891348

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.7262388311042

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6S,7R,7aS)-7-methyl-1-oxo-octahydrocyclopenta[c]pyran-6-yl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <JCHEM_LOGP>
-0.05264472366666825

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19871903229882

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207016193590846

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847615592513

> <JCHEM_POLAR_SURFACE_AREA>
179.67

> <JCHEM_REFRACTIVITY>
135.06279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6S,7R,7aS)-7-methyl-1-oxo-hexahydro-3H-cyclopenta[c]pyran-6-yl (4S,5R,6S)-4-(2,2-dimethoxyethyl)-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-23         0                                  
HETATM    1  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0      -0.161  -1.532   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.465   2.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.910   0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.220  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.990  -1.897   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.530  -1.897   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -9.300  -0.564   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.840  -0.564   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -11.610  -1.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.840  -3.231   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.300  -3.231   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -11.610  -4.565   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -10.840  -5.898   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -13.150  -4.565   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -13.920  -5.898   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -13.920  -3.231   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.460  -3.231   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -16.230  -1.897   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -13.150  -1.897   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.530   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.300   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.840   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.990   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.220   2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.990   3.437   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.530   3.437   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.300   4.771   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.220   4.771   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.990   6.105   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.910  -1.897   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.941  -1.941   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4    5   37                                             
CONECT    4    3                                                            
CONECT    5    3    6   39   40                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   37                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   36                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   15                                                       
CONECT   26   13   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   10   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34                                                            
CONECT   36    9                                                            
CONECT   37    7    3   38                                                  
CONECT   38   37                                                            
CONECT   39    5                                                            
CONECT   40    5   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    2                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₁₃

Average Mass

572.6040 Da

Monoisotopic Mass

572.24689 Da

IUPAC Name

(4aS,6S,7R,7aS)-7-methyl-1-oxo-octahydrocyclopenta[c]pyran-6-yl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

(4aS,6S,7R,7aS)-7-methyl-1-oxo-hexahydro-3H-cyclopenta[c]pyran-6-yl (4S,5R,6S)-4-(2,2-dimethoxyethyl)-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@H](OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](C=C)[C@@H]3CC(OC)OC)[C@H](C)[C@@]1([H])C(=O)OCC2

InChI Identifier

InChI=1S/C27H40O13/c1-5-14-15(9-19(34-3)35-4)16(24(32)38-17-8-13-6-7-36-25(33)20(13)12(17)2)11-37-26(14)40-27-23(31)22(30)21(29)18(10-28)39-27/h5,11-15,17-23,26-31H,1,6-10H2,2-4H3/t12-,13-,14+,15-,17-,18+,20+,21+,22-,23+,26-,27-/m0/s1

InChI Key

OHBOCGRBSRMUKC-UCYUSZKASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	huynhtranquocdung@gmail.com	Not Available	Not Available	2025-01-27	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	huynhtranquocdung@gmail.com	Not Available	Not Available	2025-01-27	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	huynhtranquocdung@gmail.com	Not Available	Not Available	2025-01-27	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	huynhtranquocdung@gmail.com	Not Available	Not Available	2025-01-27	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	huynhtranquocdung@gmail.com	Not Available	Not Available	2025-01-27	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	huynhtranquocdung@gmail.com	Not Available	Not Available	2025-01-27	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	huynhtranquocdung@gmail.com	Not Available	Not Available	2025-01-27	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	huynhtranquocdung@gmail.com	Not Available	Not Available	2025-01-27	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	huynhtranquocdung@gmail.com	Not Available	Not Available	2025-01-27	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
Gomphandra molis		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	-0.053	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	179.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	135.06 m³·mol⁻¹	ChemAxon
Polarizability	57.73 Å³	ChemAxon
Number of Rings	4	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 Gomphandranoside C (NP0350654)

MOL for NP0350654 (Gomphandranoside C)

3D MOL for NP0350654 (Gomphandranoside C)

3D SDF for NP0350654 (Gomphandranoside C)

3D-SDF for NP0350654 (Gomphandranoside C)

PDB for NP0350654 (Gomphandranoside C)

3D PDB for NP0350654 (Gomphandranoside C)

SMILES for NP0350654 (Gomphandranoside C)

INCHI for NP0350654 (Gomphandranoside C)

Structure for NP0350654 (Gomphandranoside C)

3D Structure for NP0350654 (Gomphandranoside C)