(2S)-8-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID: 52316190
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2408952 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-8-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DSOKHRJRTZPRBU-CVTTXWKISA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.738 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.462 |
| Compound Name | (2S)-8-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.057898600000001 |
| Inchi | InChI=1S/C21H22O4/c1-21(2,23)12-11-16-18(24-3)10-9-15-17(22)13-19(25-20(15)16)14-7-5-4-6-8-14/h4-12,19,23H,13H2,1-3H3/b12-11+/t19-/m0/s1 |
| Smiles | CC(C)(/C=C/C1=C(C=CC2=C1O[C@@H](CC2=O)C3=CC=CC=C3)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Indigofera Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all