Petasiphenone
PubChem CID: 16066851
Connections displayed (default: 10).
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| Compound Synonyms | Petasiphenone, UNII-80JLG0ZRHZ, 3,4-Dihydroxy-phenacyl caffeate, 80JLG0ZRHZ, 162616-81-1, 3,4-Dihydroxyphenacyl caffeate, 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 2-(3,4-dihydroxyphenyl)-2-oxoethyl ester, (2E)-, 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 2-(3,4-dihydroxyphenyl)-2-oxoethyl ester, (E)-, [2-(3,4-dihydroxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, CHEBI:174449, DTXSID801141069, 3,4-dihydroxyphenacyl caffeate phenylpropanoid ester, Q27269148, 2-(3,4-Dihydroxyphenyl)-2-oxoethyl (2E)-3-(3,4-dihydroxyphenyl)-2-propenoate, 2-(3,4-dihydroxyphenyl)-2-oxoethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-(3,4-dihydroxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Xlogp | 2.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Molecular Formula | C17H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPMVCMFEBYVTFB-QHHAFSJGSA-N |
| Fcsp3 | 0.0588235294117647 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | 3,4-Dihydroxyphenacyl caffeic acid, Petasiphenone, 3,4-Dihydroxyphenacyl caffeate phenylpropanoid ester, 2-(3,4-Dihydroxyphenyl)-2-oxoethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid |
| Compound Name | Petasiphenone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -3.2415104 |
| Inchi | InChI=1S/C17H14O7/c18-12-4-1-10(7-14(12)20)2-6-17(23)24-9-16(22)11-3-5-13(19)15(21)8-11/h1-8,18-21H,9H2/b6-2+ |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)OCC(=O)C2=CC(=C(C=C2)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Alkyl-phenylketones |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Isophysis Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Lonchocarpus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Matricaria Matricarioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Plantago Lundborgii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Syringa Pinnafolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all