Isotrifoliol
PubChem CID: 5318679
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| Compound Synonyms | Isotrifoliol, 329319-08-6, UNII-529JR7020Z, 529JR7020Z, 6H-Benzofuro(3,2-C)(1)benzopyran-6-one, 3,9-dihydroxy-1-methoxy-, 3,9-dihydroxy-1-methoxy-[1]benzofuro[3,2-c]chromen-6-one, SCHEMBL15383648, 3,9-Dihydroxy-1-methoxycoumestan, CHEBI:174837, Q27260989, 3,9-dihydroxy-1-methoxy-[1]benzouro[3,2-c]chromen-6-one, 5,14-dihydroxy-3-methoxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one |
|---|---|
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Description | Constituent of Glycyrrhiza uralensis (Chinese licorice). Isotrifoliol is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,9-dihydroxy-1-methoxy-[1]benzofuro[3,2-c]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C16H10O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVLUQDOJWGTPHA-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -3.994 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.921 |
| Synonyms | 3,9-Dihydroxy-1-methoxycoumestan, Isotrifoliol |
| Compound Name | Isotrifoliol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 298.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2172681818181825 |
| Inchi | InChI=1S/C16H10O6/c1-20-11-5-8(18)6-12-14(11)15-13(16(19)22-12)9-3-2-7(17)4-10(9)21-15/h2-6,17-18H,1H3 |
| Smiles | COC1=CC(=CC2=C1C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Papaver Orientale (Plant) Rel Props:Source_db:cmaup_ingredients