MiMeDB: Showing metabocard for Terreustoxin K (MMDBc0025797)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 15:31:00 UTC

Update Date

2022-08-31 06:51:01 UTC

Metabolite ID

MMDBc0025797

Metabolite Identification

Common Name

Terreustoxin K

Description

Terreustoxin K belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton. Based on a literature review very few articles have been published on Terreustoxin K.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152117312D          

 42 44  0  0  1  0            999 V2000
   -1.0085    2.8702    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
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    6.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    6.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    3.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    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
    3.5724    5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    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
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    2.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 12 11  1  0  0  0  0
 14  2  2  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 19 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 20 23  1  6  0  0  0
 25  4  1  0  0  0  0
 25  5  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26  6  1  6  0  0  0
 26 12  1  0  0  0  0
 26 16  1  0  0  0  0
 26 19  1  0  0  0  0
 27  7  1  6  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
 27 24  1  1  0  0  0
 28  8  1  6  0  0  0
 28 16  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 17  2  0  0  0  0
 30 18  2  0  0  0  0
 21 31  1  6  0  0  0
 32 22  2  0  0  0  0
 33 23  2  0  0  0  0
 34 24  2  0  0  0  0
 35  9  1  0  0  0  0
 35 22  1  0  0  0  0
 36 10  1  0  0  0  0
 36 24  1  0  0  0  0
 37 15  1  0  0  0  0
 37 23  1  0  0  0  0
 38 15  1  0  0  0  0
 16 39  1  1  0  0  0
 19 40  1  1  0  0  0
 20 41  1  1  0  0  0
 21 42  1  1  0  0  0
M  END


  Mrv1652305152117312D          

 42 44  0  0  1  0            999 V2000
   -1.0085    2.8702    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
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    6.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    6.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    3.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    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
    3.5724    5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    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
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    2.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 12 11  1  0  0  0  0
 14  2  2  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 19 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 20 23  1  6  0  0  0
 25  4  1  0  0  0  0
 25  5  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26  6  1  6  0  0  0
 26 12  1  0  0  0  0
 26 16  1  0  0  0  0
 26 19  1  0  0  0  0
 27  7  1  6  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
 27 24  1  1  0  0  0
 28  8  1  6  0  0  0
 28 16  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 17  2  0  0  0  0
 30 18  2  0  0  0  0
 21 31  1  6  0  0  0
 32 22  2  0  0  0  0
 33 23  2  0  0  0  0
 34 24  2  0  0  0  0
 35  9  1  0  0  0  0
 35 22  1  0  0  0  0
 36 10  1  0  0  0  0
 36 24  1  0  0  0  0
 37 15  1  0  0  0  0
 37 23  1  0  0  0  0
 38 15  1  0  0  0  0
 16 39  1  1  0  0  0
 19 40  1  1  0  0  0
 20 41  1  1  0  0  0
 21 42  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0025797

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)(OC(=O)[C@@]1([H])[C@](C)(C(=O)OCC)C(=C)C[C@@]2([H])[C@]3(C)CCC(=O)C(C)(C)[C@@]3([H])C(=O)[C@@]([H])(O)[C@]12C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O9/c1-10-36-24(34)27(7)14(2)13-16-26(6)12-11-17(29)25(4,5)19(26)18(30)21(31)28(16,8)20(27)23(33)37-15(3)22(32)35-9/h15-16,19-21,31H,2,10-13H2,1,3-9H3/t15?,16-,19+,20-,21+,26-,27+,28-/m0/s1

> <INCHI_KEY>
NXQQLEPWUXGBAH-LXLMGQFMSA-N

> <FORMULA>
C28H40O9

> <MOLECULAR_WEIGHT>
520.619

> <EXACT_MASS>
520.267232868

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.31399347152673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (1R,2S,4aS,4bS,8aS,10S,10aS)-10-hydroxy-1-{[(1-methoxy-1-oxopropan-2-yl)oxy]carbonyl}-2,4b,8,8,10a-pentamethyl-3-methylidene-7,9-dioxo-tetradecahydrophenanthrene-2-carboxylate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
3.329893608333336

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.35044424417127

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.924799901828564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.706484622804685

> <JCHEM_POLAR_SURFACE_AREA>
133.27

> <JCHEM_REFRACTIVITY>
132.21389999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (1R,2S,4aS,4bS,8aS,10S,10aS)-10-hydroxy-1-{[(1-methoxy-1-oxopropan-2-yl)oxy]carbonyl}-2,4b,8,8,10a-pentamethyl-3-methylidene-7,9-dioxo-hexahydro-1H-phenanthrene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -1.882   5.358   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.992  11.960   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.012  11.960   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.151   6.427   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.366   5.625   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.141   4.713   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  12.320   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334  10.010   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.131   3.533   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.624   4.445   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0      -2.667   9.240   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.335   9.240   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.002   9.240   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.334   6.930   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.001  11.550   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   25                                                            
CONECT    5   25                                                            
CONECT    6   26                                                            
CONECT    7   27                                                            
CONECT    8   28                                                            
CONECT    9   35                                                            
CONECT   10    1   36                                                       
CONECT   11   12   17                                                       
CONECT   12   11   26                                                       
CONECT   13   14   16                                                       
CONECT   14    2   13   27                                                  
CONECT   15    3   22   37   38                                             
CONECT   16   13   26   28   39                                             
CONECT   17   11   25   29                                                  
CONECT   18   19   21   30                                                  
CONECT   19   18   25   26   40                                             
CONECT   20   23   27   28   41                                             
CONECT   21   18   28   31   42                                             
CONECT   22   15   32   35                                                  
CONECT   23   20   33   37                                                  
CONECT   24   27   34   36                                                  
CONECT   25    4    5   17   19                                             
CONECT   26    6   12   16   19                                             
CONECT   27    7   14   20   24                                             
CONECT   28    8   16   20   21                                             
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35    9   22                                                       
CONECT   36   10   24                                                       
CONECT   37   15   23                                                       
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

Synonyms

Not Available

Molecular Formula

C₂₈H₄₀O₉

Average Mass

520.619

Monoisotopic Mass

520.267232868

IUPAC Name

ethyl (1R,2S,4aS,4bS,8aS,10S,10aS)-10-hydroxy-1-{[(1-methoxy-1-oxopropan-2-yl)oxy]carbonyl}-2,4b,8,8,10a-pentamethyl-3-methylidene-7,9-dioxo-tetradecahydrophenanthrene-2-carboxylate

Traditional Name

ethyl (1R,2S,4aS,4bS,8aS,10S,10aS)-10-hydroxy-1-{[(1-methoxy-1-oxopropan-2-yl)oxy]carbonyl}-2,4b,8,8,10a-pentamethyl-3-methylidene-7,9-dioxo-hexahydro-1H-phenanthrene-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C(C)(OC(=O)[C@@]1([H])[C@](C)(C(=O)OCC)C(=C)C[C@@]2([H])[C@]3(C)CCC(=O)C(C)(C)[C@@]3([H])C(=O)[C@@]([H])(O)[C@]12C)C(=O)OC

InChI Identifier

InChI=1S/C28H40O9/c1-10-36-24(34)27(7)14(2)13-16-26(6)12-11-17(29)25(4,5)19(26)18(30)21(31)28(16,8)20(27)23(33)37-15(3)22(32)35-9/h15-16,19-21,31H,2,10-13H2,1,3-9H3/t15?,16-,19+,20-,21+,26-,27+,28-/m0/s1

InChI Key

NXQQLEPWUXGBAH-LXLMGQFMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Isocopalane and spongiane diterpenoids

Alternative Parents

Substituents

Isocopalane diterpenoid
18-oxosteroid
3-oxo-5-beta-steroid
7-hydroxysteroid
7-alpha-hydroxysteroid
Oxosteroid
17-oxosteroid
Hydroxysteroid
3-oxosteroid
Steroid
Phenanthrene
Hydrophenanthrene
Tricarboxylic acid or derivatives
Methyl ester
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	2.38	ALOGPS
logP	3.33	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.92	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	133.27 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.21 m³·mol⁻¹	ChemAxon
Polarizability	55.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

146682423

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

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