MiMeDB: Showing metabocard for Terreustoxin I (MMDBc0025795)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 15:30:55 UTC

Update Date

2025-10-07 16:07:34 UTC

Metabolite ID

MMDBc0025795

Metabolite Identification

Common Name

Terreustoxin I

Description

Terreustoxin I is a polyketide metabolite known for its potential as a Tankyrase inhibitor. Its chemical structure features a complex arrangement typical of polyketides, characterized by a series of carbon chains and functional groups that contribute to its biological activity. The compound has been investigated through an integrated computational workflow that includes molecular docking and molecular dynamics simulations, which suggest its ability to interact with the Tankyrase enzyme, a key player in various cellular pathways, including the regulation of Wnt signaling and telomere maintenance. Additionally, MM/PBSA analysis and Principal Component Analysis (PCA) have been employed to further elucidate its binding affinity and stability within the enzyme's active site. The exploration of Terreustoxin I's interactions highlights its potential role in modulating important biochemical pathways, making it a compound of interest for further research in therapeutic applications (PMID:39921842 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152117302D          

 35 38  0  0  1  0            999 V2000
    1.5246   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -0.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218   -1.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12  1  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  1  0  0  0  0
 16 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23  4  1  6  0  0  0
 23 10  1  0  0  0  0
 23 13  1  0  0  0  0
 23 16  1  0  0  0  0
 24  5  1  6  0  0  0
 24 12  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25  6  1  6  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26  7  1  6  0  0  0
 26 20  1  0  0  0  0
 26 21  1  1  0  0  0
 27 14  2  0  0  0  0
 28 15  1  0  0  0  0
 29 18  2  0  0  0  0
 30 19  2  0  0  0  0
 31 20  2  0  0  0  0
 32 21  2  0  0  0  0
 33  8  1  0  0  0  0
 33 21  1  0  0  0  0
 34 19  1  0  0  0  0
 34 26  1  0  0  0  0
 17 35  1  1  0  0  0
M  END


  Mrv1652305152117302D          

 35 38  0  0  1  0            999 V2000
    1.5246   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -0.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218   -1.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12  1  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  1  0  0  0  0
 16 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23  4  1  6  0  0  0
 23 10  1  0  0  0  0
 23 13  1  0  0  0  0
 23 16  1  0  0  0  0
 24  5  1  6  0  0  0
 24 12  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25  6  1  6  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26  7  1  6  0  0  0
 26 20  1  0  0  0  0
 26 21  1  1  0  0  0
 27 14  2  0  0  0  0
 28 15  1  0  0  0  0
 29 18  2  0  0  0  0
 30 19  2  0  0  0  0
 31 20  2  0  0  0  0
 32 21  2  0  0  0  0
 33  8  1  0  0  0  0
 33 21  1  0  0  0  0
 34 19  1  0  0  0  0
 34 26  1  0  0  0  0
 17 35  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0025795

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]1(C)C(=C)C=C1[C@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h11,17,28H,1,9-10H2,2-8H3/t17-,23-,24+,25-,26-/m0/s1

> <INCHI_KEY>
KHTDLEZHJSFANO-UTZZIKNXSA-N

> <FORMULA>
C26H30O8

> <MOLECULAR_WEIGHT>
470.518

> <EXACT_MASS>
470.194067926

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.437337208008344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2S,5S,7S,11S)-17-hydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,18-tetraoxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-9,16-diene-5-carboxylate

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.239536654666667

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.192786703677328

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.374590781180977

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0652139923054635

> <JCHEM_POLAR_SURFACE_AREA>
124.03999999999999

> <JCHEM_REFRACTIVITY>
122.13489999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,5S,7S,11S)-17-hydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,18-tetraoxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-9,16-diene-5-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       2.846  -3.013   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.346   3.664   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.216   3.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.375  -0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.838  -1.849   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.350   2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.524   1.228   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.572  -3.350   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.350  -1.558   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.375   3.098   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.150  -0.716   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.415   1.352   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.879   4.553   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.854   3.971   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.342   3.680   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.326  -2.140   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.671  -0.472   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.601  -2.155   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.326   1.934   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   22                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   25                                                            
CONECT    7   26                                                            
CONECT    8   33                                                            
CONECT    9   10   14                                                       
CONECT   10    9   23                                                       
CONECT   11   12   13                                                       
CONECT   12    1   11   24                                                  
CONECT   13   11   23   25                                                  
CONECT   14    9   22   27                                                  
CONECT   15   16   18   28                                                  
CONECT   16   15   22   23                                                  
CONECT   17   19   24   25   35                                             
CONECT   18   15   25   29                                                  
CONECT   19   17   30   34                                                  
CONECT   20   24   26   31                                                  
CONECT   21   26   32   33                                                  
CONECT   22    2    3   14   16                                             
CONECT   23    4   10   13   16                                             
CONECT   24    5   12   17   20                                             
CONECT   25    6   13   17   18                                             
CONECT   26    7   20   21   34                                             
CONECT   27   14                                                            
CONECT   28   15                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33    8   21                                                       
CONECT   34   19   26                                                       
CONECT   35   17                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₃₀O₈

Average Mass

470.518

Monoisotopic Mass

470.194067926

IUPAC Name

methyl (1R,2S,5S,7S,11S)-17-hydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,18-tetraoxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-9,16-diene-5-carboxylate

Traditional Name

methyl (1R,2S,5S,7S,11S)-17-hydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,18-tetraoxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-9,16-diene-5-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@]12C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]1(C)C(=C)C=C1[C@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@]21C

InChI Identifier

InChI=1S/C26H30O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h11,17,28H,1,9-10H2,2-8H3/t17-,23-,24+,25-,26-/m0/s1

InChI Key

KHTDLEZHJSFANO-UTZZIKNXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
18-oxosteroid
Oxosteroid
17-oxosteroid
Hydroxysteroid
6-hydroxysteroid
Naphthopyran
Naphthalene
Cyclohexenone
Alpha-acyloxy ketone
Delta_valerolactone
Delta valerolactone
Pyran
Oxane
Dicarboxylic acid or derivatives
Methyl ester
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Enol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	2.77	ALOGPS
logP	3.24	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.37	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	124.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	122.13 m³·mol⁻¹	ChemAxon
Polarizability	48.44 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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

Other Exposures

Source Type	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

146682421

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 ]

Showing metabocard for Terreustoxin I (MMDBc0025795)

MOL for #<Metabolite:0x00007f8db06f51e0>

3D MOL for #<Metabolite:0x00007f8db06f51e0>

3D SDF for #<Metabolite:0x00007f8db06f51e0>

3D-SDF for #<Metabolite:0x00007f8db06f51e0>

PDB for #<Metabolite:0x00007f8db06f51e0>

3D PDB for #<Metabolite:0x00007f8db06f51e0>

SMILES for #<Metabolite:0x00007f8db06f51e0>

INCHI for #<Metabolite:0x00007f8db06f51e0>

Structure for #<Metabolite:0x00007f8db06f51e0>

3D Structure for #<Metabolite:0x00007f8db06f51e0>