5,6,2',3',5',6'-Hexamethoxyflavone
PubChem CID: 21580515
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| Compound Synonyms | 5,6,2',3',5',6'-Hexamethoxyflavone, 5,6-dimethoxy-2-(2,3,5,6-tetramethoxyphenyl)chromen-4-one, HMF CPD, LMPK12110095, 851383-32-9 |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dimethoxy-2-(2,3,5,6-tetramethoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C21H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NCXFRNCNVLBXSM-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.596 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.508 |
| Compound Name | 5,6,2',3',5',6'-Hexamethoxyflavone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.679749662068967 |
| Inchi | InChI=1S/C21H22O8/c1-23-13-8-7-12-17(19(13)26-4)11(22)9-14(29-12)18-20(27-5)15(24-2)10-16(25-3)21(18)28-6/h7-10H,1-6H3 |
| Smiles | COC1=C(C2=C(C=C1)OC(=CC2=O)C3=C(C(=CC(=C3OC)OC)OC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casimiroa Tetrameria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tropaeolum Majus (Plant) Rel Props:Source_db:cmaup_ingredients