NP-MRD: Showing NP-Card for Rumphioside F (NP0331664)

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Record Information

Version

2.0

Created at

2023-05-31 12:01:36 UTC

Updated at

2024-09-03 04:16:25 UTC

NP-MRD ID

NP0331664

Natural Product DOI

https://doi.org/10.57994/0655

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rumphioside F

Description

Rumphioside F belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Rumphioside F was first documented in 2023 (PMID: 37200063). Based on a literature review very few articles have been published on Rumphioside F.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305312314012D          

 41 45  0  0  1  0            999 V2000
    1.4017   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    0.5709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4297    0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -1.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873   -2.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -2.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -1.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -1.9021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9567   -2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -1.8449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -3.1100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7202   -3.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -3.5508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3255   -4.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -3.1673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1354   -3.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023   -4.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -2.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    0.6655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3837    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    1.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567    1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    2.4135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1091    2.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    1.9727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6609    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    3.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    3.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028    4.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    3.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782    1.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    1.1527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3201    1.4272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 13 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  6  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 32 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 30 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END


  Mrv1652305312314012D          

 41 45  0  0  1  0            999 V2000
    1.4017   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    0.5709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4297    0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -1.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873   -2.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -2.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -1.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -1.9021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9567   -2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -1.8449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -3.1100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7202   -3.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -3.5508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3255   -4.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -3.1673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1354   -3.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023   -4.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -2.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    0.6655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3837    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    1.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567    1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    2.4135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1091    2.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    1.9727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6609    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    3.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    3.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028    4.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    3.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782    1.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    1.1527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3201    1.4272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 13 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  6  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 32 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 30 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0331664

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC=C(C(=O)OC)[C@]1(C)[C@@H]1C[C@@H](C(=O)O1)[C@@]2(C)CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1O)C1=CC(=O)OC1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O13/c1-26(13-8-17(39-24(13)35)27(2)12(23(34)36-3)5-4-6-16(26)27)9-14(11-7-18(29)40-22(11)33)37-25-21(32)20(31)19(30)15(10-28)38-25/h5,7,13-17,19-22,25,28,30-33H,4,6,8-10H2,1-3H3/t13-,14?,15+,16-,17-,19+,20-,21?,22?,25+,26+,27-/m0/s1

> <INCHI_KEY>
OXXLAQAXFVVCAB-GKSRLWDRSA-N

> <FORMULA>
C27H36O13

> <MOLECULAR_WEIGHT>
568.572

> <EXACT_MASS>
568.215591219

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.79124909816566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2R,7S,8S,9R)-8-[2-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)-2-{[(2R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0^{2,7}]dodec-3-ene-3-carboxylate

> <JCHEM_LOGP>
-0.38688057600000203

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.607567348564867

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.491692281048369

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836844735826

> <JCHEM_POLAR_SURFACE_AREA>
198.50999999999996

> <JCHEM_REFRACTIVITY>
132.4358

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2R,7S,8S,9R)-8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-{[(2R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0^{2,7}]dodec-3-ene-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-23         0                                  
HETATM    1  C   UNK     0       2.616  -0.387   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104   1.066   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.802   0.243   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.864  -1.296   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.438  -2.119   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.869  -1.549   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.249  -0.057   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.852  -2.734   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.537  -3.656   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.030  -4.036   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.599  -5.467   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.227  -2.012   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.289  -3.551   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.653  -4.267   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.954  -3.444   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.714  -5.805   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.078  -6.521   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.412  -6.628   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.474  -8.167   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.049  -5.912   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.253  -6.735   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.191  -8.274   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.987  -4.373   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.634   1.242   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.450   2.548   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.980   2.380   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.466   3.018   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.482   4.505   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.937   4.001   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.180   3.682   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.234   5.221   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.061   4.594   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.107   6.124   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.517   6.744   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.685   8.275   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.134   7.035   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.471   3.974   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.639   2.443   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.398   1.532   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.012   2.152   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0       2.464   2.664   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   24   40                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   10                                                       
CONECT    9    5   10                                                       
CONECT   10    9    8   11                                                  
CONECT   11   10                                                            
CONECT   12    4   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   13                                                       
CONECT   24    2   25   27                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   25                                                       
CONECT   30   28   31   32   40                                             
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33                                                            
CONECT   37   32   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   30    2   41                                             
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₆O₁₃

Average Mass

568.5720 Da

Monoisotopic Mass

568.21559 Da

IUPAC Name

methyl (1S,2R,7S,8S,9R)-8-[2-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)-2-{[(2R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0^{2,7}]dodec-3-ene-3-carboxylate

Traditional Name

methyl (1S,2R,7S,8S,9R)-8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-{[(2R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0^{2,7}]dodec-3-ene-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC=C(C(=O)OC)[C@]1(C)[C@@H]1C[C@@H](C(=O)O1)[C@@]2(C)CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1O)C1=CC(=O)OC1O

InChI Identifier

InChI=1S/C27H36O13/c1-26(13-8-17(39-24(13)35)27(2)12(23(34)36-3)5-4-6-16(26)27)9-14(11-7-18(29)40-22(11)33)37-25-21(32)20(31)19(30)15(10-28)38-25/h5,7,13-17,19-22,25,28,30-33H,4,6,8-10H2,1-3H3/t13-,14?,15+,16-,17-,19+,20-,21?,22?,25+,26+,27-/m0/s1

InChI Key

OXXLAQAXFVVCAB-GKSRLWDRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400, CD₃OD, simulated)	Not Available	Not Available	Not Available	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
crispa		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Diterpene lactone
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Fatty alcohol ester
Alkyl glycoside
Tricarboxylic acid or derivatives
Fatty alcohol
Caprolactone
Oxepane
Fatty acid ester
Fatty acyl
Oxane
Monosaccharide
Gamma butyrolactone
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tetrahydrofuran
Dihydrofuran
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 Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.39	ChemAxon
pKa (Strongest Acidic)	5.49	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	198.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.44 m³·mol⁻¹	ChemAxon
Polarizability	55.79 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

Lam SH, Liu HK, Chung SY, Chang JL, Hong MX, Kuo SC, Liaw CC: Diterpenoids and Their Glycosides from the Stems of Tinospora crispa with Beta-Cell Protective Activity. J Nat Prod. 2023 Jun 23;86(6):1437-1448. doi: 10.1021/acs.jnatprod.3c00114. Epub 2023 May 18. [PubMed:37200063 ]

Showing NP-Card for Rumphioside F (NP0331664)

MOL for NP0331664 (Rumphioside F)

3D MOL for NP0331664 (Rumphioside F)

3D SDF for NP0331664 (Rumphioside F)

3D-SDF for NP0331664 (Rumphioside F)

PDB for NP0331664 (Rumphioside F)

3D PDB for NP0331664 (Rumphioside F)

SMILES for NP0331664 (Rumphioside F)

INCHI for NP0331664 (Rumphioside F)

Structure for NP0331664 (Rumphioside F)

3D Structure for NP0331664 (Rumphioside F)