Trichostatin D
PubChem CID: 9847263
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| Compound Synonyms | trichostatin D, CHEBI:39160, 1-O-({(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl}amino)-alpha-D-glucopyranose, (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide, Trichostatin-D, (2E,4E,6R)-7-(4-(Dimethylamino)Phenyl)-4,6-Dimethyl-7-Oxo-N-((2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxyhepta-2,4-Dienamide, 1-O-(((2E,4E,6R)-7-(4-(dimethylamino)phenyl)-4,6-dimethyl-7-oxohepta-2,4-dienoyl)amino)-a-D-glucopyranose, 1-O-(((2E,4E,6R)-7-(4-(dimethylamino)phenyl)-4,6-dimethyl-7-oxohepta-2,4-dienoyl)amino)-alpha-D-glucopyranose, 1-O-(((2E,4E,6R)-7-(4-(dimethylamino)phenyl)-4,6-dimethyl-7-oxohepta-2,4-dienoyl)amino)-I+--D-glucopyranose, 1-O-({(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl}amino)-a-D-glucopyranose, 1-O-({(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl}amino)-I+--D-glucopyranose, CHEMBL3353923, Q27119760 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C23H32N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YECWTLGLNDDPGE-YPBJGXFISA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -2.184 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.14 |
| Compound Name | Trichostatin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.216 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.482738454545455 |
| Inchi | InChI=1S/C23H32N2O8/c1-13(11-14(2)19(28)15-6-8-16(9-7-15)25(3)4)5-10-18(27)24-33-23-22(31)21(30)20(29)17(12-26)32-23/h5-11,14,17,20-23,26,29-31H,12H2,1-4H3,(H,24,27)/b10-5+,13-11+/t14-,17-,20-,21+,22-,23-/m1/s1 |
| Smiles | C[C@H](/C=C(\C)/C=C/C(=O)NO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)C2=CC=C(C=C2)N(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Serpentaria (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Trifoliastrum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Leontice Smirnowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Swertia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all