6,7-Methylenedioxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
PubChem CID: 21270126
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| Compound Synonyms | SCHEMBL7760763, CGQIQSHSLSNQMC-UHFFFAOYSA-N, 6,7-Methylenedioxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C16H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGQIQSHSLSNQMC-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -4.093 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.802 |
| Compound Name | 6,7-Methylenedioxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2532657238095237 |
| Inchi | InChI=1S/C16H10O5/c17-10-3-1-9(2-4-10)12-7-19-13-6-15-14(20-8-21-15)5-11(13)16(12)18/h1-7,17H,8H2 |
| Smiles | C1OC2=C(O1)C=C3C(=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Megistocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Geranium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Persea Kusanoi (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Senecio Isatideus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients