NP-MRD: Showing NP-Card for (1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,19s,21r,23s,25r)-3,9,18-trihydroxy-1,5,21-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-19-yl acetate (NP0169244)

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Record Information

Version

2.0

Created at

2022-09-03 05:09:54 UTC

Updated at

2022-09-03 05:09:54 UTC

NP-MRD ID

NP0169244

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,19s,21r,23s,25r)-3,9,18-trihydroxy-1,5,21-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-19-yl acetate

Description

Tyledoside C belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,19s,21r,23s,25r)-3,9,18-trihydroxy-1,5,21-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-19-yl acetate is found in Tylecodon grandiflorus. (1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,19s,21r,23s,25r)-3,9,18-trihydroxy-1,5,21-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-19-yl acetate was first documented in 1997 (PMID: 9226414). Based on a literature review very few articles have been published on Tyledoside C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207092D          

 44 51  0  0  1  0            999 V2000
    6.3076    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1482    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695    2.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675    3.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081    2.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8294    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    0.9802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0852    1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032207092D          

 44 51  0  0  1  0            999 V2000
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    5.8294    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    0.9802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2912    0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8892    0.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    1.2563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4872    0.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    1.5324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0852    1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    1.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3045    0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    1.5418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5238    0.7324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1451    0.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569    0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -0.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782    1.0085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1214    0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    0.9100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0991    0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759   -0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -1.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3257   -0.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    0.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441    1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394    2.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    1.8180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9024    2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    2.0846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5594    2.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    2.8941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0020    3.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    2.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4040    2.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    2.3418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8060    2.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    2.0657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5868    2.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 16 35  1  1  0  0  0
 35 36  1  1  0  0  0
 37 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  1  0  0  0
 14 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
  5 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0169244

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H](OC(C)=O)[C@]2(O)O[C@@H]3C[C@@H]4C[C@@H]5O[C@]55[C@H]([C@H](O)C(=O)[C@]6(C)[C@H](CC[C@]56O)C5=COC(=O)C=C5)[C@@]4(C)C[C@H]3O[C@@H]2O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O12/c1-14-9-22(41-15(2)33)32(38)27(40-14)42-20-12-28(3)17(10-19(20)43-32)11-21-31(44-21)25(28)24(35)26(36)29(4)18(7-8-30(29,31)37)16-5-6-23(34)39-13-16/h5-6,13-14,17-22,24-25,27,35,37-38H,7-12H2,1-4H3/t14-,17-,18-,19-,20-,21+,22+,24+,25-,27+,28+,29+,30-,31+,32+/m1/s1

> <INCHI_KEY>
GWEIGZFICPHTLX-WYRVCNOVSA-N

> <FORMULA>
C32H40O12

> <MOLECULAR_WEIGHT>
616.66

> <EXACT_MASS>
616.251976728

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
63.48085675024464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,19S,21R,23S,25R)-3,9,18-trihydroxy-1,5,21-trimethyl-4-oxo-6-(2-oxo-2H-pyran-5-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacosan-19-yl acetate

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.1679869449999973

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.736948580415824

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.425941092548001

> <JCHEM_PKA_STRONGEST_BASIC>
-3.646183425994735

> <JCHEM_POLAR_SURFACE_AREA>
170.57999999999998

> <JCHEM_REFRACTIVITY>
148.0435

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,19S,21R,23S,25R)-3,9,18-trihydroxy-1,5,21-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacosan-19-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      11.774   7.874   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.477   6.363   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.636   5.349   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.019   5.865   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.722   4.354   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.881   3.341   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.584   1.830   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.744   0.816   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.127   1.332   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.967   2.345   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.509   1.847   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.350   2.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.892   2.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.733   3.376   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.435   1.865   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.275   2.878   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.978   1.367   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.137   0.354   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.480   0.869   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.777  -0.642   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.639   1.883   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.093   0.411   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.168   1.699   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.918   0.354   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.128  -0.968   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.878  -2.313   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.418  -2.337   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.168  -3.682   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.208  -1.015   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.458   0.331   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.816   3.096   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.687   4.143   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.342   3.394   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.685   4.895   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.116   3.891   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.044   4.904   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.413   5.402   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.870   5.900   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.030   4.887   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.488   5.385   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.647   4.371   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.105   4.869   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.264   3.856   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.562   5.367   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   39                                             
CONECT   15   14                                                            
CONECT   16   14   17   35                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   33                                             
CONECT   22   21                                                            
CONECT   23   21   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31   23   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   21   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   16   36   37                                             
CONECT   36   35   37                                                       
CONECT   37   36   35   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   14   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   12   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42    5   10   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₀O₁₂

Average Mass

616.6600 Da

Monoisotopic Mass

616.25198 Da

IUPAC Name

(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,19S,21R,23S,25R)-3,9,18-trihydroxy-1,5,21-trimethyl-4-oxo-6-(2-oxo-2H-pyran-5-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacosan-19-yl acetate

Traditional Name

(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,19S,21R,23S,25R)-3,9,18-trihydroxy-1,5,21-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacosan-19-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H](OC(C)=O)[C@]2(O)O[C@@H]3C[C@@H]4C[C@@H]5O[C@]55[C@H]([C@H](O)C(=O)[C@]6(C)[C@H](CC[C@]56O)C5=COC(=O)C=C5)[C@@]4(C)C[C@H]3O[C@@H]2O1

InChI Identifier

InChI=1S/C32H40O12/c1-14-9-22(41-15(2)33)32(38)27(40-14)42-20-12-28(3)17(10-19(20)43-32)11-21-31(44-21)25(28)24(35)26(36)29(4)18(7-8-30(29,31)37)16-5-6-23(34)39-13-16/h5-6,13-14,17-22,24-25,27,35,37-38H,7-12H2,1-4H3/t14-,17-,18-,19-,20-,21+,22+,24+,25-,27+,28+,29+,30-,31+,32+/m1/s1

InChI Key

GWEIGZFICPHTLX-WYRVCNOVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tylecodon grandiflorus	LOTUS Database	35616633

Chemical Taxonomy

Description

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
Bufanolide-skeleton
Steroid lactone
Diterpenoid
Diterpene lactone
Steroid
Pyranone
Oxepane
Pyran
Oxane
Para-dioxane
Heteroaromatic compound
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.05	ALOGPS
logP	1.17	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	170.58 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	148.04 m³·mol⁻¹	ChemAxon
Polarizability	63.48 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

101706699

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Van der Walt JJ, Van Rooyen JM, Kellerman TS, Carmeliet EE, Verdonck F: Neurospecificity of phyto-bufadienolides is not related to differences in Na+/K+ pump inhibition. Eur J Pharmacol. 1997 Jun 25;329(2-3):201-11. doi: 10.1016/s0014-2999(97)10091-7. [PubMed:9226414 ]
LOTUS database [Link]

Showing NP-Card for (1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,19s,21r,23s,25r)-3,9,18-trihydroxy-1,5,21-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-19-yl acetate (NP0169244)

MOL for NP0169244 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,19s,21r,23s,25r)-3,9,18-trihydroxy-1,5,21-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-19-yl acetate)

3D MOL for NP0169244 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,19s,21r,23s,25r)-3,9,18-trihydroxy-1,5,21-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-19-yl acetate)

3D SDF for NP0169244 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,19s,21r,23s,25r)-3,9,18-trihydroxy-1,5,21-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-19-yl acetate)

3D-SDF for NP0169244 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,19s,21r,23s,25r)-3,9,18-trihydroxy-1,5,21-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-19-yl acetate)

PDB for NP0169244 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,19s,21r,23s,25r)-3,9,18-trihydroxy-1,5,21-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-19-yl acetate)

3D PDB for NP0169244 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,19s,21r,23s,25r)-3,9,18-trihydroxy-1,5,21-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-19-yl acetate)

SMILES for NP0169244 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,19s,21r,23s,25r)-3,9,18-trihydroxy-1,5,21-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-19-yl acetate)

INCHI for NP0169244 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,19s,21r,23s,25r)-3,9,18-trihydroxy-1,5,21-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-19-yl acetate)

Structure for NP0169244 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,19s,21r,23s,25r)-3,9,18-trihydroxy-1,5,21-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-19-yl acetate)

3D Structure for NP0169244 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,19s,21r,23s,25r)-3,9,18-trihydroxy-1,5,21-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-19-yl acetate)