Melibentin
PubChem CID: 386323
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Melibentin, 3,5,6,7,8-Pentamethoxy-3',4'-methylenedioxyflavone, NSC678099, 5071-42-1, CHEMBL1976139, LMPK12113350, NSC-678099, NCI60_027970, 3,6,7,8-Pentamethoxy-3',4'-methylenedioxyflavone, 2-(1,3-benzodioxol-5-yl)-3,5,6,7,8-pentamethoxy-chromen-4-one, 2-(1,3-Benzodioxol-5-yl)-3,5,6,7,8-pentamethoxy-4H-chromen-4-one |
|---|---|
| Topological Polar Surface Area | 90.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,3-benzodioxol-5-yl)-3,5,6,7,8-pentamethoxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H20O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CRSVEURWRGBEIE-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.732 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.935 |
| Compound Name | Melibentin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9826350666666683 |
| Inchi | InChI=1S/C21H20O9/c1-23-16-13-14(22)18(24-2)15(10-6-7-11-12(8-10)29-9-28-11)30-17(13)20(26-4)21(27-5)19(16)25-3/h6-8H,9H2,1-5H3 |
| Smiles | COC1=C(C(=C(C2=C1C(=O)C(=C(O2)C3=CC4=C(C=C3)OCO4)OC)OC)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