Enicoflavine
PubChem CID: 5281564
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Enicoflavine, 2-[(3E)-3-(aminomethylidene)-4-hydroxy-2-oxooxan-4-yl]but-3-enal, C09946, 3-(Aminomethylene)-alpha-ethenyltetrahydro-4-hydroxy-2-oxo-2H-pyran-4-acetaldehyde, 2-[(3E)-3-(aminomethylene)-4-hydroxy-2-oxo-tetrahydropyran-4-yl]but-3-enal, AC1NQYMV, 56050-08-9, 2-((3E)-3-(aminomethylidene)-4-hydroxy-2-oxooxan-4-yl)but-3-enal, 2-((3E)-3-(aminomethylene)-4-hydroxy-2-oxo-tetrahydropyran-4-yl)but-3-enal, CHEBI:4794, Q27106483 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1C |
| Deep Smiles | C=CCCO)CCOC=O)/C/6=C/N))))))))C=O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | CC1CCCOC1O |
| Classyfire Subclass | Delta valerolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(3E)-3-(aminomethylidene)-4-hydroxy-2-oxooxan-4-yl]but-3-enal |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H13NO4 |
| Scaffold Graph Node Bond Level | C=C1CCCOC1=O |
| Inchi Key | GBJQPSBGSKNYHV-YVMONPNESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | enicoflavine |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC=O, CO, COC(=O)/C(C)=C/N |
| Compound Name | Enicoflavine |
| Exact Mass | 211.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 211.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 211.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H13NO4/c1-2-7(6-12)10(14)3-4-15-9(13)8(10)5-11/h2,5-7,14H,1,3-4,11H2/b8-5- |
| Smiles | C=CC(C=O)C\1(CCOC(=O)/C1=C/N)O |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Enicostema Axillare (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Swertia Chirata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Swertia Chirayita (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Swertia Ciliata (Plant) Rel Props:Reference:ISBN:9788185042114