Np mrd loader

Showing NP-Card for Goshonoside F6 (NP0334995)

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Record Information
Version2.0
Created at2024-09-10 23:24:47 UTC
Updated at2024-09-10 23:24:47 UTC
NP-MRD IDNP0334995
Secondary Accession NumbersNone
Natural Product Identification
Common NameGoshonoside F6
DescriptionGoshonoside F6 belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on Goshonoside F6.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334995 (Goshonoside F6)


  Mrv2104 05262301572D          

 43 46  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   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
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275    8.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    8.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    9.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    9.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6124    9.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   10.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744   10.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    8.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16  1  1  0  0  0  0
 16  5  1  0  0  0  0
 16 10  2  0  0  0  0
 17  2  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30  3  1  0  0  0  0
 30 11  1  0  0  0  0
 30 18  1  0  0  0  0
 30 21  1  0  0  0  0
 31  4  1  0  0  0  0
 31 15  1  0  0  0  0
 31 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 13  1  0  0  0  0
 33 15  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 12  1  0  0  0  0
 40 28  1  0  0  0  0
 41 14  1  0  0  0  0
 41 29  1  0  0  0  0
 42 19  1  0  0  0  0
 42 29  1  0  0  0  0
 43 20  1  0  0  0  0
 43 28  1  0  0  0  0
M  END
Download

3D MOL for NP0334995 (Goshonoside F6)

Download
3D SDF for NP0334995 (Goshonoside F6)

  Mrv2104 05262301572D          

 43 46  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   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
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275    8.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    8.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    9.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    9.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6124    9.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   10.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744   10.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    8.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16  1  1  0  0  0  0
 16  5  1  0  0  0  0
 16 10  2  0  0  0  0
 17  2  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30  3  1  0  0  0  0
 30 11  1  0  0  0  0
 30 18  1  0  0  0  0
 30 21  1  0  0  0  0
 31  4  1  0  0  0  0
 31 15  1  0  0  0  0
 31 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 13  1  0  0  0  0
 33 15  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 12  1  0  0  0  0
 40 28  1  0  0  0  0
 41 14  1  0  0  0  0
 41 29  1  0  0  0  0
 42 19  1  0  0  0  0
 42 29  1  0  0  0  0
 43 20  1  0  0  0  0
 43 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334995

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CCC1C(=C)CCC2C(C)(CO)C(O)CCC12C)=C/COC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C31H52O12/c1-16(5-7-18-17(2)6-8-21-30(18,3)11-9-22(34)31(21,4)15-33)10-12-40-28-27(39)25(37)24(36)20(43-28)14-41-29-26(38)23(35)19(13-32)42-29/h10,18-29,32-39H,2,5-9,11-15H2,1,3-4H3/b16-10+

> <INCHI_KEY>
NUDLZKKCTSSWNM-MHWRWJLKNA-N

> <FORMULA>
C31H52O12

> <MOLECULAR_WEIGHT>
616.745

> <EXACT_MASS>
616.345877114

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.91944417013316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2E)-5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
-0.26360812666666633

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.487179480101963

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.941275465868062

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785455403536962

> <JCHEM_POLAR_SURFACE_AREA>
198.75999999999996

> <JCHEM_REFRACTIVITY>
154.20810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2E)-5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334995 (Goshonoside F6)
Download
PDB for NP0334995 (Goshonoside F6)
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       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.679  -1.950   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.305  16.527   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.658  -1.950   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.773  16.688   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.003  18.022   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.497  17.702   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.210  17.773   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.132  -3.397   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.630  19.429   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.352  18.732   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.743  15.544   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5    7   16                                                       
CONECT    6    8   17                                                       
CONECT    7    5   18                                                       
CONECT    8    6   21                                                       
CONECT    9   11   22                                                       
CONECT   10   12   16                                                       
CONECT   11    9   30                                                       
CONECT   12   10   40                                                       
CONECT   13   19   32                                                       
CONECT   14   20   41                                                       
CONECT   15   31   33                                                       
CONECT   16    1    5   10                                                  
CONECT   17    2    6   18                                                  
CONECT   18    7   17   30                                                  
CONECT   19   13   23   42                                                  
CONECT   20   14   24   43                                                  
CONECT   21    8   30   31                                                  
CONECT   22    9   31   34                                                  
CONECT   23   19   26   35                                                  
CONECT   24   20   25   36                                                  
CONECT   25   24   27   37                                                  
CONECT   26   23   29   38                                                  
CONECT   27   25   28   39                                                  
CONECT   28   27   40   43                                                  
CONECT   29   26   41   42                                                  
CONECT   30    3   11   18   21                                             
CONECT   31    4   15   21   22                                             
CONECT   32   13                                                            
CONECT   33   15                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   12   28                                                       
CONECT   41   14   29                                                       
CONECT   42   19   29                                                       
CONECT   43   20   28                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

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3D PDB for NP0334995 (Goshonoside F6)
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SMILES for NP0334995 (Goshonoside F6)
C\C(CCC1C(=C)CCC2C(C)(CO)C(O)CCC12C)=C/COC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O
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INCHI for NP0334995 (Goshonoside F6)
InChI=1/C31H52O12/c1-16(5-7-18-17(2)6-8-21-30(18,3)11-9-22(34)31(21,4)15-33)10-12-40-28-27(39)25(37)24(36)20(43-28)14-41-29-26(38)23(35)19(13-32)42-29/h10,18-29,32-39H,2,5-9,11-15H2,1,3-4H3/b16-10+
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SynonymsNot Available
Chemical FormulaC31H52O12
Average Mass616.7450 Da
Monoisotopic Mass616.34588 Da
IUPAC Name2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2E)-5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}oxane-3,4,5-triol
Traditional Name2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2E)-5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
C\C(CCC1C(=C)CCC2C(C)(CO)C(O)CCC12C)=C/COC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1/C31H52O12/c1-16(5-7-18-17(2)6-8-21-30(18,3)11-9-22(34)31(21,4)15-33)10-12-40-28-27(39)25(37)24(36)20(43-28)14-41-29-26(38)23(35)19(13-32)42-29/h10,18-29,32-39H,2,5-9,11-15H2,1,3-4H3/b16-10+
InChI KeyNUDLZKKCTSSWNM-MHWRWJLKNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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
    • 

  • Labdane diterpenoid
    • 

  • Diterpenoid
    • 

  • Fatty acyl glycoside
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Alkyl glycoside
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Oxane
    • 

  • Fatty acyl
    • 

  • Tetrahydrofuran
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Primary 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-0.26ChemAxon
pKa (Strongest Acidic)11.94ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area198.76 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity154.21 m³·mol⁻¹ChemAxon
Polarizability66.92 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 References