5,3',5'-Trihydroxy-6,7,4'-trimethoxyflavone
PubChem CID: 21581557
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| Compound Synonyms | 5,3',5'-Trihydroxy-6,7,4'-trimethoxyflavone, SCHEMBL16894661, LMPK12111279, 2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one, 178330-71-7 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 537.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C18H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDBCIIGAFMRLQN-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.639 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.429 |
| Compound Name | 5,3',5'-Trihydroxy-6,7,4'-trimethoxyflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 360.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.393056215384616 |
| Inchi | InChI=1S/C18H16O8/c1-23-14-7-13-15(16(22)18(14)25-3)9(19)6-12(26-13)8-4-10(20)17(24-2)11(21)5-8/h4-7,20-22H,1-3H3 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)O)OC)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Omeiense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tripterygium Doianum (Plant) Rel Props:Source_db:cmaup_ingredients