Deoxydihydroxanthoangelol H
PubChem CID: 11588137
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| Compound Synonyms | deoxydihydroxanthoangelol H, 2',3'-(2,2-Dimethyldihydropyrano)-4-hydroxy-4'-methoxydihydrochalcone, 3-(4-hydroxyphenyl)-1-(5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)propan-1-one, CHEMBL453501, 877875-97-3 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(4-hydroxyphenyl)-1-(5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C21H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IEHRHIGNMFNUPW-UHFFFAOYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.017 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.893 |
| Compound Name | Deoxydihydroxanthoangelol H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.552497799999999 |
| Inchi | InChI=1S/C21H24O4/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/h4-5,7-9,11,22H,6,10,12-13H2,1-3H3 |
| Smiles | CC1(CCC2=C(C=CC(=C2O1)C(=O)CCC3=CC=C(C=C3)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all