1-(3,5-Dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-methoxyphenyl)propan-1-one
PubChem CID: 76328261
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3103545, BDBM50495307 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42713 |
| Iupac Name | 1-(3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-methoxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXUATLUQEIRYSG-UHFFFAOYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.597 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.274 |
| Compound Name | 1-(3,5-Dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-methoxyphenyl)propan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.373430061538462 |
| Inchi | InChI=1S/C21H24O5/c1-21(2)19(23)12-16-18(26-21)11-9-15(20(16)24)17(22)10-6-13-4-7-14(25-3)8-5-13/h4-5,7-9,11,19,23-24H,6,10,12H2,1-3H3 |
| Smiles | CC1(C(CC2=C(O1)C=CC(=C2O)C(=O)CCC3=CC=C(C=C3)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Flemingia Philippinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all