(3S,6S)-3,6-Bis-(4-Hydroxy-Benzyl)-1,4-Dimethyl-Piperazine-2,5-Dione
PubChem CID: 10473315
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL89560, (3S,6S)-3,6-Bis-(4-hydroxy-benzyl)-1,4-dimethyl-piperazine-2,5-dione, CHEBI:203500, BDBM50104647, (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]-1,4-dimethylpiperazine-2,5-dione |
|---|---|
| Topological Polar Surface Area | 81.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P07384 |
| Iupac Name | (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]-1,4-dimethylpiperazine-2,5-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT3579 |
| Xlogp | 2.3 |
| Molecular Formula | C20H22N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LVVOUDOWZDIZFR-ROUUACIJSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.815 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.731 |
| Compound Name | (3S,6S)-3,6-Bis-(4-Hydroxy-Benzyl)-1,4-Dimethyl-Piperazine-2,5-Dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.158 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.582755661538462 |
| Inchi | InChI=1S/C20H22N2O4/c1-21-17(11-13-3-7-15(23)8-4-13)20(26)22(2)18(19(21)25)12-14-5-9-16(24)10-6-14/h3-10,17-18,23-24H,11-12H2,1-2H3/t17-,18-/m0/s1 |
| Smiles | CN1[C@H](C(=O)N([C@H](C1=O)CC2=CC=C(C=C2)O)C)CC3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all