(2S)-5,7-Dimethoxy-8-Formylflavanone
PubChem CID: 10335676
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| Compound Synonyms | (2S)-5,7-Dimethoxy-8-formylflavanone, CHEBI:65795, (2S)-5,7-dimethoxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromene-8-carbaldehyde, (2S)-5,7-dimethoxy-4-oxo-2-phenyl-2,3-dihydrochromene-8-carbaldehyde, CHEMBL454070, Q27134285 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P47199 |
| Iupac Name | (2S)-5,7-dimethoxy-4-oxo-2-phenyl-2,3-dihydrochromene-8-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C18H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHKQMPVRIQJSEJ-AWEZNQCLSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.98 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.493 |
| Compound Name | (2S)-5,7-Dimethoxy-8-Formylflavanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 312.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.35377715652174 |
| Inchi | InChI=1S/C18H16O5/c1-21-15-9-16(22-2)17-13(20)8-14(11-6-4-3-5-7-11)23-18(17)12(15)10-19/h3-7,9-10,14H,8H2,1-2H3/t14-/m0/s1 |
| Smiles | COC1=CC(=C2C(=O)C[C@H](OC2=C1C=O)C3=CC=CC=C3)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Source_db:npass_chem_all