9-(2,3-Dihydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one
PubChem CID: 328236
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| Compound Synonyms | HERALENOL, (R)-Heraclenol, 9-(2,3-dihydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one, ( inverted exclamation markA)-Heraclenol, 26091-76-9, 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-, komalin, NSC-306227, Isosaxalin, Heraclenol, CHEMBL454062, MEGxp0_000083, ACon1_001942, CHEBI:93899, HY-N4052A, HMS3344K11, 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one, PFA07942, BDBM50361380, NSC306227, AKOS032948363, NCGC00179981-01, CS-0891248, NS00097261, BRD-A77050075-001-01-8, Q27165654, 9-(2,3-dihydroxy-3-methylbutoxy)-2H-furo[3,2-g]chromen-2-one, 9-(2,3-dihydroxy-3-methylbutoxy)-7-furo[3,2-g][1]benzopyranone, 7H-Furo[3,2-g][1]benzopyran-7-one, 9-(2,3-dihydroxy-3-methylbutoxy)-,(S)-, 118407-74-2 |
|---|---|
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Description | obtained from roots of Angelica subspecies (R)-Heraclenol is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(2,3-dihydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C16H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FOINLJRVEBYARJ-UHFFFAOYSA-N |
| Fcsp3 | 0.3125 |
| Logs | -3.003 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.666 |
| Synonyms | Heraclenol, 9-(2,3-Dihydroxy-3-methylbutoxy)-7H-furo[3,2-g][1]benzopyran-7-one, 9CI, Heraclenin hydrate, Isosaxalin, Komalin, Prangenin hydrate |
| Compound Name | 9-(2,3-Dihydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 304.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8432203272727277 |
| Inchi | InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3 |
| Smiles | CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pleurospermum Rivulorum (Plant) Rel Props:Source_db:cmaup_ingredients