(2S)-5-hydroxy-6,8-bis[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID: 56672279
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1835970 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5-hydroxy-6,8-bis[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.4 |
| Molecular Formula | C43H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTAOGUZRPGZTHF-FAIXQHPJSA-N |
| Fcsp3 | 0.1395348837209302 |
| Logs | -4.24 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.077 |
| Compound Name | (2S)-5-hydroxy-6,8-bis[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 664.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.803374800000002 |
| Inchi | InChI=1S/C43H36O7/c44-35-12-6-4-10-29(35)18-26-14-16-37(46)31(20-26)22-33-24-34(23-32-21-27(15-17-38(32)47)19-30-11-5-7-13-36(30)45)43-41(42(33)49)39(48)25-40(50-43)28-8-2-1-3-9-28/h1-17,20-21,24,40,44-47,49H,18-19,22-23,25H2/t40-/m0/s1 |
| Smiles | C1[C@H](OC2=C(C=C(C(=C2C1=O)O)CC3=C(C=CC(=C3)CC4=CC=CC=C4O)O)CC5=C(C=CC(=C5)CC6=CC=CC=C6O)O)C7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthosyris Paulo-Alvinii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Betula Alnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Oocystis Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Phoebe Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Piper Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Rubus Pileatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all