Xanthohumol D
PubChem CID: 10317069
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| Compound Synonyms | Xanthohumol D, 274675-25-1, CHEBI:66335, 3'-(2-Hydroxy-3-methylbutyl-3-enyl)-4,2',4'-trihydroxy-6'-methoxychalcone, (E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, (2E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, rac-(2E)-1-{2,4-Dihydroxy-3-[2-hydroxy-3-methyl-3-but-3-enyl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)-2-propen-1-one, XanthohumolD, (2E)-1-(2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-6-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-(2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-6-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one, rac-(2E)-1-(2,4-dihydroxy-3-(2-hydroxy-3-methyl-3-but-3-enyl)-6-methoxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one, CHEMBL479500, SCHEMBL12961708, IIWLGOCXDBSFCM-RMKNXTFCSA-N, DTXSID801317600, HY-N1066, LMPK12120295, AKOS037515351, DA-59176, MS-25955, XX178046, CS-0016350, F82081, Q27134883 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Description | Isolated from Humulus lupulus (hops). Xanthohumol D is found in alcoholic beverages. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 537.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Class | Linear 1,3-diarylpropanoids |
| Xlogp | 4.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Chalcones and dihydrochalcones |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IIWLGOCXDBSFCM-RMKNXTFCSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.398 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.625 |
| Synonyms | Xanthohumol D |
| Substituent Name | 3-prenylated chalcone, Cinnamylphenol, 2'-hydroxychalcone, Hydroxycinnamic acid or derivatives, Cinnamic acid or derivatives, Acylphloroglucinol derivative, Methoxyphenol, Phloroglucinol derivative, Benzenetriol, Acetophenone, Methoxybenzene, Aryl ketone, Styrene, Resorcinol, Phenol ether, Benzoyl, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Vinylogous acid, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, Secondary alcohol, Ketone, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aromatic homomonocyclic compound |
| Compound Name | Xanthohumol D |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.542275088888889 |
| Inchi | InChI=1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3/b9-6+ |
| Smiles | CC(=C)C(CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)O |
| 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