(2S)-7-methoxy-8-[(E)-3-methoxy-3-methylbut-1-enyl]-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID: 73349082
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| Compound Synonyms | CHEMBL2408953 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-7-methoxy-8-[(E)-3-methoxy-3-methylbut-1-enyl]-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C22H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VGCABPVIACQUCY-SJFMBGHLSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -6.053 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.836 |
| Compound Name | (2S)-7-methoxy-8-[(E)-3-methoxy-3-methylbut-1-enyl]-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4054044615384615 |
| Inchi | InChI=1S/C22H24O4/c1-22(2,25-4)13-12-17-19(24-3)11-10-16-18(23)14-20(26-21(16)17)15-8-6-5-7-9-15/h5-13,20H,14H2,1-4H3/b13-12+/t20-/m0/s1 |
| Smiles | CC(C)(/C=C/C1=C(C=CC2=C1O[C@@H](CC2=O)C3=CC=CC=C3)OC)OC |
| 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