Lespeflorin C7
PubChem CID: 25243326
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| Compound Synonyms | Lespeflorin C7, CHEMBL560626, (2S)-2-hydroxy-3-(4-hydroxyphenyl)-1-(7-methoxy-2,2-dimethylchromen-6-yl)propan-1-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-hydroxy-3-(4-hydroxyphenyl)-1-(7-methoxy-2,2-dimethylchromen-6-yl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CSJQGXKXWYTHHQ-KRWDZBQOSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.825 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.333 |
| Compound Name | Lespeflorin C7 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.241230861538462 |
| Inchi | InChI=1S/C21H22O5/c1-21(2)9-8-14-11-16(19(25-3)12-18(14)26-21)20(24)17(23)10-13-4-6-15(22)7-5-13/h4-9,11-12,17,22-23H,10H2,1-3H3/t17-/m0/s1 |
| Smiles | CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)[C@H](CC3=CC=C(C=C3)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all