5'-Prenylxanthohumol
PubChem CID: 23250008
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| Compound Synonyms | 5'-prenylxanthohumol, 3',5'-Diprenyl-4,2',4'-trihydroxy-6-methoxychalcone, 2',4,4'-Trihydroxy-6'-methoxy-3',5'-diprenylchalcone, 5a(2)-Prenylxanthohumol, SCHEMBL143839, CHEMBL471777, CHEBI:172663, DTXSID401315133, LMPK12120296, 189299-04-5, 1-(2-Allyl-4-pentenoyl)-3-cyclohexyl-Urea, (E)-1-[2,4-dihydroxy-6-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Description | Constituent of Humulus lupulus (hops). 2',4,4'-Trihydroxy-6'-methoxy-3',5'-diprenylchalcone is found in alcoholic beverages. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| 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-6-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.0 |
| Molecular Formula | C26H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOTYOZVURUOVTK-XNTDXEJSSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -3.934 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.786 |
| Synonyms | 1-(2-Allyl-4-pentenoyl)-3-cyclohexyl-urea, 1-(2-Allyl-4-pentenoyl)-3-cyclohexylurea, 2',4,4'-Trihydroxy-6'-methoxy-3',5'-diprenylchalcone, 3',5'-Diprenyl-4,2',4'-trihydroxy-6-methoxychalcone, 5'-Prenylxanthohumol, Cyclohexylureide of diallylacetic acid, Urea, 1-(2-allyl-4-pentenoyl)-3-cyclohexyl- |
| Compound Name | 5'-Prenylxanthohumol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.628081812903226 |
| Inchi | InChI=1S/C26H30O5/c1-16(2)6-13-20-24(29)21(14-7-17(3)4)26(31-5)23(25(20)30)22(28)15-10-18-8-11-19(27)12-9-18/h6-12,15,27,29-30H,13-14H2,1-5H3/b15-10+ |
| Smiles | CC(=CCC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)CC=C(C)C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Crambe Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Ononis Vaginalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Pteris Semipinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Rapanea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all