Boviquinone 4
PubChem CID: 15379535
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| Compound Synonyms | Boviquinone 4, Bovinone, 28129-52-4, 2,5-Dihydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl]-2,5-cyclohexadiene-1,4-dione, Bovinon, Boviquinone-4, TFA3BH8YTC, CHEBI:176033, DTXSID501109434, 2,5-dihydroxy-3-geranylgeranyl-1,4-benzoquinone, 3-Geranylgeranyl-2,5-dihydroxy-1,4-benzoquinone, 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-, (E,E,E)-, 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl]-, 2,5-dihydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione, p-Benzoquinone, 2,5-dihydroxy-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-, (E,E,E)- |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Description | Metabolite of Boletus (Suillus) bovinus. Boviquinone 4 is found in mushrooms. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dihydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C26H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXIRKSMTDSBFCE-YKBIRWAZSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -1.114 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.365 |
| Synonyms | 3-Geranylgeranyl-2,5-dihydroxy-1,4-benzoquinone, Bovinone |
| Compound Name | Boviquinone 4 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 412.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.239434 |
| Inchi | InChI=1S/C26H36O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-22-25(29)23(27)17-24(28)26(22)30/h9,11,13,15,17,27,30H,6-8,10,12,14,16H2,1-5H3/b19-11+,20-13+,21-15+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=O)C=C(C1=O)O)O)/C)/C)/C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Source_db:cmaup_ingredients