Acicerone
PubChem CID: 24721438
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| Compound Synonyms | Acicerone, 2746-86-3, 6-Hydroxy-7-methoxy-3',4'-methylenedioxyisoflavone, 3-(Benzo[d][1,3]dioxol-5-yl)-6-hydroxy-7-methoxy-4H-chromen-4-one, FA65457, 3-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxychromen-4-one |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C17H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKFSLLANSCHECV-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.381 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.836 |
| Compound Name | Acicerone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 312.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3055000086956525 |
| Inchi | InChI=1S/C17H12O6/c1-20-15-6-14-10(5-12(15)18)17(19)11(7-21-14)9-2-3-13-16(4-9)23-8-22-13/h2-7,18H,8H2,1H3 |
| Smiles | COC1=C(C=C2C(=C1)OC=C(C2=O)C3=CC4=C(C=C3)OCO4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Cicer (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Petiolare (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tetragonia Tetragonioides (Plant) Rel Props:Source_db:cmaup_ingredients