Deoxyxanthoangelol H
PubChem CID: 44566285
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | deoxyxanthoangelol H, CHEMBL507293, (E)-3-(4-hydroxyphenyl)-1-(5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(4-hydroxyphenyl)-1-(5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C21H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WFYQZYWGEYJLJY-UXBLZVDNSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.265 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.282 |
| Compound Name | Deoxyxanthoangelol H |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.7319986 |
| Inchi | InChI=1S/C21H22O4/c1-21(2)13-12-17-19(24-3)11-9-16(20(17)25-21)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,22H,12-13H2,1-3H3/b10-6+ |
| Smiles | CC1(CCC2=C(C=CC(=C2O1)C(=O)/C=C/C3=CC=C(C=C3)O)OC)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all