Bonannione A
PubChem CID: 5716903
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| Compound Synonyms | 6-Geranylnaringenin, Bonannione A, 97126-57-3, Mimulone, (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one, 4H-1-benzopyran-4-one, 6-[(2E)-3,7-dimethyl-2,6-octadienyl]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2S)-, CHEMBL374130, SCHEMBL12780391, SCHEMBL16105830, DTXSID10420836, BDBM50380198, AKOS032954162, FS-7457, DA-49929, HY-124896, NS00094640, 4H-1-Benzopyran-4-one, 6-(3,7-dimethyl-2,6-octadienyl)-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, [S-(E)]-, 4H-1-Benzopyran-4-one, 6-[(2E)-3,7-dimethyl-2,6-octadienyl]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2S)- (9CI) |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Description | 6-geranylnaringenin is a member of the class of compounds known as 6-prenylated flavanones. 6-prenylated flavanones are flavanones that features a C5-isoprenoid substituent at the 6-position. 6-geranylnaringenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6-geranylnaringenin can be found in beer, which makes 6-geranylnaringenin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P22303, Q9N1N9, n.a., P05979, P35354 |
| Iupac Name | (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT204, NPT31 |
| Xlogp | 6.2 |
| Molecular Formula | C25H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XYIQIBWIEGCVQY-RWHUQTJRSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.069 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.003 |
| Synonyms | 5,7,4'-Trihydroxy-6-geranylflavanone, Bonannione A, Mimulone |
| Compound Name | Bonannione A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.2416628 |
| Inchi | InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-23-24(25(19)29)21(28)14-22(30-23)17-8-10-18(26)11-9-17/h5,7-11,13,22,26-27,29H,4,6,12,14H2,1-3H3/b16-7+/t22-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Communis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Schizolaena Hystrix (Plant) Rel Props:Source_db:npass_chem_all