Np mrd loader

Showing NP-Card for Goshonoside F4 (NP0336196)

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Record Information
Version2.0
Created at2024-09-11 05:10:04 UTC
Updated at2024-09-11 05:10:04 UTC
NP-MRD IDNP0336196
Secondary Accession NumbersNone
Natural Product Identification
Common NameGoshonoside F4
DescriptionGoshonoside F4 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 F4.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336196 (Goshonoside F4)


  Mrv2104 05262307422D          

 44 47  0  0  0  0            999 V2000
    0.3946    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    1.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    1.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    1.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    4.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    4.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931   -0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113   -1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406   -1.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   -3.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076   -3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369   -4.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350   -0.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532   -1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839   -2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313   -3.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3964   -2.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    4.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    4.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    4.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    4.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    4.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    4.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    4.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    4.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    2.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    2.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    2.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  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
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 31 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
 34 40  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
Download

3D MOL for NP0336196 (Goshonoside F4)

Download
3D SDF for NP0336196 (Goshonoside F4)

  Mrv2104 05262307422D          

 44 47  0  0  0  0            999 V2000
    0.3946    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    1.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    1.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    1.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    4.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    4.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931   -0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113   -1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406   -1.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   -3.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076   -3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369   -4.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350   -0.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532   -1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839   -2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313   -3.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3964   -2.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    4.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    4.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    4.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    4.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    4.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    4.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    4.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    4.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    2.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    2.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    2.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  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
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  2  0  0  0  0
 18 19  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 31 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
 34 40  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336196

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)CCCC12C)=C\COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C32H54O12/c1-17(10-13-41-29-27(39)25(37)23(35)20(14-33)43-29)6-8-19-18(2)7-9-22-31(3,11-5-12-32(19,22)4)16-42-30-28(40)26(38)24(36)21(15-34)44-30/h10,19-30,33-40H,2,5-9,11-16H2,1,3-4H3/b17-10-

> <INCHI_KEY>
YQDMUEBOTCUADA-YVLHZVERNA-N

> <FORMULA>
C32H54O12

> <MOLECULAR_WEIGHT>
630.772

> <EXACT_MASS>
630.361527179

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
67.51893376005636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1,4a-dimethyl-5-[(3Z)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]-6-methylidene-decahydronaphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
0.3368679983333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430809136866428

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90971182716485

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083413061712

> <JCHEM_POLAR_SURFACE_AREA>
198.76

> <JCHEM_REFRACTIVITY>
158.6551

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({1,4a-dimethyl-5-[(3Z)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]-6-methylidene-hexahydro-2H-naphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336196 (Goshonoside F4)
Download
PDB for NP0336196 (Goshonoside F4)
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       0.737   3.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.596   2.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.596   1.450   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.930   0.680   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.264   1.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.264   4.530   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.264   2.990   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.596   3.760   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.931   2.990   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.931   1.450   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.596   0.680   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.606  -0.498   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.930   3.760   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.930   5.300   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.596   6.070   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.596   7.609   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.930   8.379   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.587  -0.498   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.061  -1.945   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.049  -3.126   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.523  -4.571   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.514  -5.751   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.988  -7.199   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.976  -8.379   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.092  -1.411   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.566  -2.856   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.557  -4.037   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.030  -5.485   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.018  -6.665   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -10.073  -3.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.737   8.379   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.071   7.609   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.406   8.379   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.738   7.609   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.072   8.379   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.404   7.609   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.739   8.379   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.073   7.609   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.406   5.300   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.738   6.070   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.072   5.300   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.404   6.070   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.739   5.300   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.072   3.760   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7   11                                                  
CONECT    6    7                                                            
CONECT    7    5    6    8   13                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    5   10   12   18                                             
CONECT   12   11                                                            
CONECT   13    2    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16                                                            
CONECT   18   11   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   20   25   27                                                  
CONECT   27   26   28   30                                                  
CONECT   28   22   27   29                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   16   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   34   39   41                                                  
CONECT   41   40   42   44                                                  
CONECT   42   36   41   43                                                  
CONECT   43   42                                                            
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

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3D PDB for NP0336196 (Goshonoside F4)
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SMILES for NP0336196 (Goshonoside F4)
C\C(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)CCCC12C)=C\COC1OC(CO)C(O)C(O)C1O
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INCHI for NP0336196 (Goshonoside F4)
InChI=1/C32H54O12/c1-17(10-13-41-29-27(39)25(37)23(35)20(14-33)43-29)6-8-19-18(2)7-9-22-31(3,11-5-12-32(19,22)4)16-42-30-28(40)26(38)24(36)21(15-34)44-30/h10,19-30,33-40H,2,5-9,11-16H2,1,3-4H3/b17-10-
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SynonymsNot Available
Chemical FormulaC32H54O12
Average Mass630.7720 Da
Monoisotopic Mass630.36153 Da
IUPAC Name2-({1,4a-dimethyl-5-[(3Z)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]-6-methylidene-decahydronaphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-({1,4a-dimethyl-5-[(3Z)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]-6-methylidene-hexahydro-2H-naphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
C\C(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)CCCC12C)=C\COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1/C32H54O12/c1-17(10-13-41-29-27(39)25(37)23(35)20(14-33)43-29)6-8-19-18(2)7-9-22-31(3,11-5-12-32(19,22)4)16-42-30-28(40)26(38)24(36)21(15-34)44-30/h10,19-30,33-40H,2,5-9,11-16H2,1,3-4H3/b17-10-
InChI KeyYQDMUEBOTCUADA-YVLHZVERNA-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
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Fatty acyl
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • 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
logP0.34ChemAxon
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area198.76 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity158.66 m³·mol⁻¹ChemAxon
Polarizability67.52 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