Tsangin C
PubChem CID: 56661913
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| Compound Synonyms | Tsangin C, CHEMBL1821992, CHEBI:69320, ((1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl) 3,4,5-trimethoxybenzoate, [(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate, BDBM50353029, Q27137662 |
|---|---|
| Topological Polar Surface Area | 98.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P29477 |
| Iupac Name | [(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C24H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGPMFSHAEMUEMC-LRTDBIEQSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -4.857 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.723 |
| Compound Name | Tsangin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.301359909090912 |
| Inchi | InChI=1S/C24H30O9/c1-13(14(2)25)21(15-9-17(27-3)22(31-7)18(10-15)28-4)33-24(26)16-11-19(29-5)23(32-8)20(12-16)30-6/h9-13,21H,1-8H3/t13-,21-/m1/s1 |
| Smiles | C[C@@H]([C@H](C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Sulcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Austrobaileya Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Beilschmiedia Tsangii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bosistoa Floydii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cassia Artemisioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Centaurea Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Jaxartica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hedysarum Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Malva Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Micromelum Integerrimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Papaver Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Quercus Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Salvia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Sarcophyton Latum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Schlumbergera Truncata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Veronica Intercedens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all