Xanthohumol B
PubChem CID: 9799506
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| Compound Synonyms | xanthohumol B, 189308-10-9, Dehydrocycloxanthohumol hydrate, CHEBI:66334, (E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one, 6'',6''-Dimethyl-5''-hydroxy-4'',5''-dihydropyrano[2'',3'':4',3']-4,2'-dihydroxy-6'-methoxychalcone, (2E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one, 2-Propen-1-one, 1-(3,4-dihydro-3,5-dihydroxy-7-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)-, (2E)-, rac-(E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one, rac-6'',6''-Dimethyl-5''-hydroxy-4'',5''-dihydropyrano[2'',3'':4',3']-4,2'-dihydroxy-6'-methoxychalcone, rac-6-[3,4-dihydro-3,5-dihydroxy-7-methoxy-2,2-dimethyl-2H-benzo[b]pyrano]-3-(4-hydroxyphenyl)-2-propen-1-one, rac-6'',6''-Dimethyl-5''-hydroxy-4'',5''-dihydropyrano(2'',3'':4',3')-4,2'-dihydroxy-6'-methoxychalcone, rac-6-(3,4-Dihydro-3,5-dihydroxy-7-methoxy-2,2-dimethyl-2H-benzo(b)pyrano)-3-(4-hydroxyphenyl)-2-propen-1-one, CHEMBL520430, SCHEMBL12961703, Dehydrocycloxanthohumol hydric acid, DTXSID301317586, LMPK12120299, AKOS040735479, Q27134882 |
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| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Description | Constituent of hops (Humulus lupulus). Xanthohumol B is found in alcoholic beverages and cereals and cereal products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GUQGMEWOCKDLDE-RMKNXTFCSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.44 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.776 |
| Synonyms | 6'',6''-Dimethyl-5''-hydroxy-4'',5''-dihydropyrano[2'',3'':4',3']-4,2'-dihydroxy-6'-methoxychalcone, Dehydrocycloxanthohumol hydrate, Xanthohumol B |
| Compound Name | Xanthohumol B |
| Prediction Hob Swissadme | 1.0 |
| 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 | -4.412675088888889 |
| Inchi | InChI=1S/C21H22O6/c1-21(2)18(24)10-14-16(27-21)11-17(26-3)19(20(14)25)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+ |
| Smiles | CC1(C(CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C/C3=CC=C(C=C3)O)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;npass_chem_all