Marein
PubChem CID: 6441269
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Marein, 535-96-6, Okanin-4'-O-glucoside, EINECS 208-623-1, CHEMBL490510, (E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one, CY787E65J4, 2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-(4-(beta-D-glucopyranosyloxy)-2,3-dihydroxyphenyl)-, (E)-, (E)-3-(3,4-Dihydroxyphenyl)-1-(4-(beta-D-glucopyranosyloxy)-2,3-dihydroxyphenyl)-2-propen-1-one, Marein with hplc, (E)-3-(3,4-dihydroxyphenyl)-1-(2,3-dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-en-1-one, (E)-3-(3,4-dihydroxyphenyl)-1-(2,3-dihydroxy-4-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-en-1-one, (E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one, MFCD00017496, SCHEMBL620953, UNII-CY787E65J4, okanin-4'-O-beta-glucopyranoside, CHEBI:179868, DTXSID601029273, HY-N7676, BDBM50250286, AKOS040760542, CCG-208403, FM65433, Okanin-4'-O-glucoside hplc, Oglucoside, NCGC00163591-01, MS-28160, CS-0135183, NS00043567, OKANIN 4'-O-.BETA.-D-GLUCOPYRANOSIDE, D85182, SR-05000002270, SR-05000002270-2, Q15426199, CHALCONE, 2',3,3',4,4'-PENTAHYDROXY-, 4'-.BETA.-D-GLUCOPYRANOSIDE, (2E)-3-(3,4-DIHYDROXYPHENYL)-1-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDROXYPHENYL)-2-PROPEN-1-ONE, (E)-1-(2,3-Dihydroxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one, (E)-1-(2,3-dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)phenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one, 2-PROPEN-1-ONE, 3-(3,4-DIHYDROXYPHENYL)-1-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDROXYPHENYL)-, 2-PROPEN-1-ONE, 3-(3,4-DIHYDROXYPHENYL)-1-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDROXYPHENYL)-, (E)-, 3-(3,4-DIHYDROXYPHENYL)-1-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDROXYPHENYL)-2-PROPEN-1-ONE |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P00533, Q9NUW8, Q9F4F7, P10253, O97447, P11473, Q9UBT6, O42275, P81908, P27695 |
| Iupac Name | (E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Target Id | NPT285, NPT50, NPT60 |
| Xlogp | 0.7 |
| Molecular Formula | C21H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGEYXJDOVMEJNG-HTFDPZBKSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.132 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.22 |
| Compound Name | Marein |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 450.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9297552000000007 |
| Inchi | InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Nana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Napellus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Bisulcatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Baccharoides Lasiopus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ballota Limbata (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bidens Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Bothriocline Ripensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Brachyglottis Bidwillii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Calea Lantanoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Cibotium Barometz (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Cirsium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Coronilla Cretica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Drosera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Drummondita Hassellii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Dysosma Pleianthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Elaeodendron Alluaudianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Ephedra Distachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Flindersia Xanthoxyla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Galium Mollugo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Gardenia Imperialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Gomesa Radicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Grindelia Scorzonerifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Lepidium Graminifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Lonchocarpus Atropurpureus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Pinus Flexilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Psilotum Nudum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Senegalia Mellifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Typha Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Uncaria Sterrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Vicia Amoena (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all