3',4',5',3,5,6,7-Heptamethoxyflavone
PubChem CID: 389001
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| Compound Synonyms | 3',4',5',3,5,6,7-Heptamethoxyflavone, 17245-30-6, 3,5,6,7-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one, 3,5,6,7,3',4',5'-Heptamethoxyflavone, NSC684433, CHEMBL3109440, NSC 684433, 3,5,6,7-Tetramethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one, SCHEMBL16894654, CHEBI:196398, SAA24530, BDBM50446573, LMPK12110625, AKOS022184677, NSC-684433, FS-10476, B0005-169866 |
|---|---|
| Topological Polar Surface Area | 90.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O96394, n.a. |
| Iupac Name | 3,5,6,7-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C22H24O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SHRSLVWLFNSTLK-UHFFFAOYSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.096 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.746 |
| Compound Name | 3',4',5',3,5,6,7-Heptamethoxyflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 432.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.01927048387097 |
| Inchi | InChI=1S/C22H24O9/c1-24-13-8-11(9-14(25-2)19(13)27-4)18-22(30-7)17(23)16-12(31-18)10-15(26-3)20(28-5)21(16)29-6/h8-10H,1-7H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Byrsonima Coccolobifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all