Amitenone
PubChem CID: 12306042
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Amitenone, Methylenediboviquinone-4,4, Methylenebis[2,5-dihydroxy-4-geranylgeranyl-3,6-benzoquinone], Methylenebis(2,5-dihydroxy-4-all-trans-gerangeranyl-3,6-benzoquinone), 2,2'-Methylenebis[3,6-dihydroxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)]-2,5-cyclohexadiene-1,4-dione, 9CI, 2-[[2,5-dihydroxy-3,6-dioxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-1,4-dien-1-yl]methyl]-3,6-dihydroxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione, Methylenebis(2,5-dihydroxy-4-geranylgeranyl-3,6-benzoquinone), 2,2'-Methylenebis(3,6-dihydroxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl))-2,5-cyclohexadiene-1,4-dione, 9ci, 2-((2,5-dihydroxy-3,6-dioxo-4-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)cyclohexa-1,4-dien-1-yl)methyl)-3,6-dihydroxy-5-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)cyclohexa-2,5-diene-1,4-dione, CHEBI:229840 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 61.0 |
| Description | Pigment from the edible mushroom Amitake (Suillus bovinus). Amitenone is found in mushrooms. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1900.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[2,5-dihydroxy-3,6-dioxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-1,4-dien-1-yl]methyl]-3,6-dihydroxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | 14.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Molecular Formula | C53H72O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJHHBOPEDAEYGJ-JULFZRGUSA-N |
| Fcsp3 | 0.4716981132075472 |
| Logs | -0.761 |
| Rotatable Bond Count | 24.0 |
| Logd | 4.336 |
| Synonyms | 2,2'-Methylenebis[3,6-dihydroxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)]-2,5-cyclohexadiene-1,4-dione, 9CI, Methylenebis(2,5-dihydroxy-4-all-trans-gerangeranyl-3,6-benzoquinone), Methylenebis[2,5-dihydroxy-4-geranylgeranyl-3,6-benzoquinone], Methylenediboviquinone-4,4 |
| Substituent Name | Diterpenoid, Prenylbenzoquinone, Quinone, P-benzoquinone, Vinylogous acid, Cyclic ketone, Ketone, Enol, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic homomonocyclic compound |
| Compound Name | Amitenone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 836.523 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 836.523 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 837.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -12.587636199999999 |
| Inchi | InChI=1S/C53H72O8/c1-34(2)17-11-19-36(5)21-13-23-38(7)25-15-27-40(9)29-31-42-46(54)50(58)44(51(59)47(42)55)33-45-52(60)48(56)43(49(57)53(45)61)32-30-41(10)28-16-26-39(8)24-14-22-37(6)20-12-18-35(3)4/h17-18,21-22,25-26,29-30,54,56,59,61H,11-16,19-20,23-24,27-28,31-33H2,1-10H3/b36-21+,37-22+,38-25+,39-26+,40-29+,41-30+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=O)C(=C(C1=O)O)CC2=C(C(=O)C(=C(C2=O)O)C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)O)O)/C)/C)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 6.0 |
- 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