5,3',4'-Trihydroxy-6,7,5'-trimethoxyflavone
PubChem CID: 14104185
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5,3',4'-Trihydroxy-6,7,5'-trimethoxyflavone, LMPK12111269, 2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one, 118169-23-6 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Is Pains | True |
| Molecular Formula | C18H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBUFPFWXCGXXLP-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.733 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.227 |
| Compound Name | 5,3',4'-Trihydroxy-6,7,5'-trimethoxyflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.085 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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/c1-23-13-5-8(4-10(20)16(13)21)11-6-9(19)15-12(26-11)7-14(24-2)18(25-3)17(15)22/h4-7,20-22H,1-3H3 |
| Smiles | COC1=CC(=CC(=C1O)O)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dacryodes Normandii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mulguraea Tridens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Riccia Fluitans (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Thalictrum Omeiense (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tripterygium Doianum (Plant) Rel Props:Source_db:cmaup_ingredients