5,7-dihydroxy-8-[(1R)-1-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-2-phenylchromen-4-one
PubChem CID: 46210885
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| Compound Synonyms | CHEMBL1096949 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | AIWFCANTYRMORD-MRXNPFEDSA-N |
| Fcsp3 | 0.08 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | 5,7-dihydroxy-8-[(1R)-1-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-2-phenylchromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.126 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5,7-dihydroxy-8-[(1R)-1-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-2-phenylchromen-4-one |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -5.370121090322581 |
| Inchi | InChI=1S/C25H20O6/c1-3-16(15-9-10-17(26)22(11-15)30-2)23-18(27)12-19(28)24-20(29)13-21(31-25(23)24)14-7-5-4-6-8-14/h3-13,16,26-28H,1H2,2H3/t16-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H](C=C)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4)O)O)O |
| Xlogp | 5.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C25H20O6 |
- 1. Outgoing r'ship
FOUND_INto/from Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients