(2E)-1-[4,6-Dihydroxy-2-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one
PubChem CID: 24971181
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| Compound Synonyms | 1044743-36-3, (2E)-1-[4,6-Dihydroxy-2-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one, (2E)-1-(4,6-Dihydroxy-2-methoxy-3-(3-methyl-2-buten-1-yl)phenyl)-3-(4-hydroxyphenyl)-2-propen-1-one, CHEMBL470926, DTXSID301114227 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFZJQZIWPCJMCW-YRNVUSSQSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.371 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.619 |
| Compound Name | (2E)-1-[4,6-Dihydroxy-2-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.176930861538462 |
| Inchi | InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(25)20(21(16)26-3)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ |
| Smiles | CC(=CCC1=C(C(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all