3-hydroxy-6-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-methoxy-2-(3-methylbut-2-en-1-yl)phenolate
PubChem CID: 25245735
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| Compound Synonyms | 3-hydroxy-6-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-methoxy-2-(3-methylbut-2-en-1-yl)phenolate, 2',4,4'-trihydroxy-6'-methoxy-3-prenylchalcone, xanthohumol(1-), CHEBI:134289, 5-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate |
|---|---|
| Topological Polar Surface Area | 89.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C21H21O5- |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORXQGKIUCDPEAJ-YRNVUSSQSA-M |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.91 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.371 |
| Compound Name | 3-hydroxy-6-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-methoxy-2-(3-methylbut-2-en-1-yl)phenolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 353.139 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 353.139 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 353.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.170681261538462 |
| Inchi | InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/p-1/b11-7+ |
| Smiles | CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)[O-])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 - 2. Outgoing r'ship
FOUND_INto/from Libanotis Buchtormensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients