Melisimplexin
PubChem CID: 386322
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| Compound Synonyms | Melisimplexin, 3,5,6,7-Tetramethoxy-3',4'-methylenedioxyflavone, NSC678098, 479-77-6, SCHEMBL9063296, CHEMBL1969511, LMPK12113024, NSC-678098, NCI60_027969, 3,6,7-Tetramethoxy-3',4'-methylenedioxyflavone, 2-(1,3-Benzodioxol-5-yl)-3,5,6,7-tetramethoxy-4H-chromen-4-one, 2-(1,3-benzodioxol-5-yl)-3,5,6,7-tetramethoxy-chromen-4-one |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,3-benzodioxol-5-yl)-3,5,6,7-tetramethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATKXYPOHHYVHEQ-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.748 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.998 |
| Compound Name | Melisimplexin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.909564342857144 |
| Inchi | InChI=1S/C20H18O8/c1-22-14-8-13-15(19(24-3)18(14)23-2)16(21)20(25-4)17(28-13)10-5-6-11-12(7-10)27-9-26-11/h5-8H,9H2,1-4H3 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC4=C(C=C3)OCO4)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acca Sellowiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all