Megistonine I
PubChem CID: 10806393
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| Compound Synonyms | Megistonine I, methyl 7-hydroxy-3-methoxy-1-methyl-8-(3-methylbut-2-enyl)-4-oxoquinoline-2-carboxylate, 321553-08-6, Methyl 7-hydroxy-3-methoxy-1-methyl-8-(3-methylbut-2-en-1-yl)-4-oxo-1,4-dihydroquinoline-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 7-hydroxy-3-methoxy-1-methyl-8-(3-methylbut-2-enyl)-4-oxoquinoline-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C18H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SFAKUCXCZOCMOD-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.36 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.037 |
| Compound Name | Megistonine I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 331.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 331.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.733014933333333 |
| Inchi | InChI=1S/C18H21NO5/c1-10(2)6-7-11-13(20)9-8-12-14(11)19(3)15(18(22)24-5)17(23-4)16(12)21/h6,8-9,20H,7H2,1-5H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1N(C(=C(C2=O)OC)C(=O)OC)C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Mannii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Galium Aparine (Plant) Rel Props:Source_db:cmaup_ingredients