(2S)-5-hydroxy-7-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID: 153274284
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 769.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-5-hydroxy-7-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C28H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMELSWMFJBHJTP-GOUQPXDXSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -4.973 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.629 |
| Compound Name | (2S)-5-hydroxy-7-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 472.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5890280285714296 |
| Inchi | InChI=1S/C28H24O7/c29-20-14-19(15-24-26(20)21(30)16-23(34-24)17-8-3-1-4-9-17)33-28(18-10-5-2-6-11-18)27(32)22-12-7-13-25(31)35-22/h1-11,13-15,22-23,27-29,32H,12,16H2/t22-,23-,27-,28-/m0/s1 |
| Smiles | C1C=CC(=O)O[C@@H]1[C@@H]([C@H](C2=CC=CC=C2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=CC=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Leiocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Illicium Jiadifengpi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lindera Triloba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Pumila (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Plumeria Obtusa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sida Acuta (Plant) Rel Props:Source_db:cmaup_ingredients