3,5,7-trihydroxy-8-[(1R)-1-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-2-phenylchromen-4-one
PubChem CID: 46210886
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| Compound Synonyms | CHEMBL1097256 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3,5,7-trihydroxy-8-[(1R)-1-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-2-phenylchromen-4-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Is Pains | False |
| Molecular Formula | C25H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRFVOMWWESIGRR-OAHLLOKOSA-N |
| Fcsp3 | 0.08 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 3,5,7-trihydroxy-8-[(1R)-1-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-2-phenylchromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.121 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 432.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 432.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4970036 |
| Inchi | InChI=1S/C25H20O7/c1-3-15(14-9-10-16(26)19(11-14)31-2)20-17(27)12-18(28)21-22(29)23(30)24(32-25(20)21)13-7-5-4-6-8-13/h3-12,15,26-28,30H,1H2,2H3/t15-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H](C=C)C2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC=CC=C4)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 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