Daphnoretin methyl ether
PubChem CID: 5318544
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| Compound Synonyms | Daphnoretin methyl ether, Isodaphnoretin (incorr.), 6,7-dimethoxy-3-(2-oxochromen-7-yl)oxychromen-2-one, 3749-38-0, 6,7-dimethoxy-3-((2-oxo-2H-chromen-7-yl)oxy)-2H-chromen-2-one, 6,7-dimethoxy-3-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-2-one, SCHEMBL13784421, CHEBI:172597, DTXSID501313166 |
|---|---|
| Topological Polar Surface Area | 80.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Description | Constituent of Ruta graveolens (rue) |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dimethoxy-3-(2-oxochromen-7-yl)oxychromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Xlogp | 3.6 |
| Superclass | Phenylpropanoids and polyketides |
| Molecular Formula | C20H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCLNKNUUTUITEA-UHFFFAOYSA-N |
| Fcsp3 | 0.1 |
| Logs | -2.842 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 3.091 |
| Synonyms | Daphnoretin methyl ether, Isodaphnoretin (incorr.) |
| Compound Name | Daphnoretin methyl ether |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 366.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.6536631481481487 |
| Inchi | InChI=1S/C20H14O7/c1-23-16-7-12-8-18(20(22)27-15(12)10-17(16)24-2)25-13-5-3-11-4-6-19(21)26-14(11)9-13/h3-10H,1-2H3 |
| Smiles | COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Coumarins and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all