Abyssinone Vi
PubChem CID: 5281219
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| Compound Synonyms | Abyssinone VI, CHEBI:2369, CHEMBL508727, (E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-1-one, (2E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one, 77263-12-8, (2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl)prop-2-en-1-one, (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl)prop-2-en-1-one, C08573, SCHEMBL17975268, BDBM50370984, LMPK12120038, AO-166/21204004, Q27105644 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Description | Chakasaponin vi is a member of the class of compounds known as 2'-hydroxychalcones. 2'-hydroxychalcones are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, chakasaponin vi is considered to be a flavonoid lipid molecule. Chakasaponin vi is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Chakasaponin vi can be found in tea, which makes chakasaponin vi a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, B4URF0 |
| Iupac Name | (E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 7.0 |
| Molecular Formula | C25H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEKZTKWPHQWTIM-KPKJPENVSA-N |
| Fcsp3 | 0.24 |
| Logs | -4.077 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.185 |
| Synonyms | Abyssinone vi |
| Compound Name | Abyssinone Vi |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.546575896551725 |
| Inchi | InChI=1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+ |
| Smiles | CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)C2=C(C=C(C=C2)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all