(2S)-5-hydroxy-6,8-bis[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID: 163086801
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5-hydroxy-6,8-bis[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C29H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRWPIFOOLJOTOK-SANMLTNESA-N |
| Fcsp3 | 0.1379310344827586 |
| Logs | -4.572 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.821 |
| Compound Name | (2S)-5-hydroxy-6,8-bis[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.762790141176472 |
| Inchi | InChI=1S/C29H24O5/c30-23-12-6-4-10-19(23)14-21-16-22(15-20-11-5-7-13-24(20)31)29-27(28(21)33)25(32)17-26(34-29)18-8-2-1-3-9-18/h1-13,16,26,30-31,33H,14-15,17H2/t26-/m0/s1 |
| Smiles | C1[C@H](OC2=C(C=C(C(=C2C1=O)O)CC3=CC=CC=C3O)CC4=CC=CC=C4O)C5=CC=CC=C5 |
| Nring | 5.0 |
| 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 - 3. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Betula Alnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oocystis Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Phoebe Grandis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Piper Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rubus Pileatus (Plant) Rel Props:Source_db:cmaup_ingredients