Melisimplin
PubChem CID: 5466136
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| Compound Synonyms | Melisimplin, NSC678097, 485-53-0, 5-Hydroxy-3,6,7-trimethoxy-3',4'-(methylenedioxy)flavone, 5-Hydroxy-3,6,7-trimethoxy-3',4'-methylenedioxyflavone, SCHEMBL9063795, CHEMBL1984821, LMPK12113023, NSC-678097, NCI60_027968, 5-Hydroxy-3,7-trimethoxy-3',4'-methylenedioxyflavone, 5-Hydroxy-3,6,7-trimethoxy-3', 4'-methylenedioxyflavone, 2-(1,3-Benzodioxol-5-yl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one, 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,6,7-trimethoxy-chromen-4-one |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,6,7-trimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C19H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRTSJZTUEHLBPF-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.551 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.791 |
| Compound Name | Melisimplin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 372.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.042858318518519 |
| Inchi | InChI=1S/C19H16O8/c1-22-13-7-12-14(15(20)18(13)23-2)16(21)19(24-3)17(27-12)9-4-5-10-11(6-9)26-8-25-10/h4-7,20H,8H2,1-3H3 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC4=C(C=C3)OCO4)O)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