Stevenin
PubChem CID: 5321501
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| Compound Synonyms | Stevenin, 36286-69-8, 6-hydroxy-4-(3-hydroxyphenyl)-7-methoxychromen-2-one, PA57GT5EEH, CHEBI:174712, DTXSID601341661, LMPK12100009, 6-hydroxy-4-(3-hydroxyphenyl)-7-methoxycoumarin, 4-(3-Hydroxyphenyl)-7-methoxy-6-oxidanyl-chromen-2-one, 2H-1-Benzopyran-2-one, 6-hydroxy-4-(3-hydroxyphenyl)-7-methoxy-, 6-Hydroxy-4-(3-hydroxyphenyl)-7-methoxy-2H-1-benzopyran-2-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-4-(3-hydroxyphenyl)-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C16H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYVNFPJTNYAPDH-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -3.624 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.688 |
| Compound Name | Stevenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0737649238095233 |
| Inchi | InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-3-2-4-10(17)5-9/h2-8,17-18H,1H3 |
| Smiles | COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC(=CC=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Firmiana Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sterculia Foetida (Plant) Rel Props:Source_db:cmaup_ingredients