3,5-dihydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-(3-methylbut-2-en-1-yl)phenolate
PubChem CID: 25244549
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| Compound Synonyms | 3,5-dihydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-(3-methylbut-2-en-1-yl)phenolate, desmethylxanthohumol(1-), CHEBI:134302, 2',4,4',6'-tetrahydroxy-3-prenylchalcone, 3,5-dihydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-(3-methylbut-2-enyl)phenolate |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-(3-methylbut-2-enyl)phenolate |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C20H19O5- |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUSADYLVRMROPL-UXBLZVDNSA-M |
| Fcsp3 | 0.15 |
| Logs | -2.665 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.307 |
| Compound Name | 3,5-dihydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-(3-methylbut-2-en-1-yl)phenolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.123 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 339.123 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 339.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.9617754000000005 |
| Inchi | InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/p-1/b10-6+ |
| Smiles | CC(=CCC1=C(C(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)[O-])C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients