Desmodimine
PubChem CID: 192463
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| Compound Synonyms | Desmodimine, (4S,5R,6R)-6-hydroxy-4,5-dimethyl-2-oxo-1,4,5,6-tetrahydropyrrolo[1,2-d][1,4]oxazocine-9-carbaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC2CCCC2C1 |
| Deep Smiles | C[C@@H][C@@H]O)ccccn5CC=O)O[C@H]%11C))))))C=O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CN2CCCC2CCCO1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 320.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,5R,6R)-6-hydroxy-4,5-dimethyl-2-oxo-1,4,5,6-tetrahydropyrrolo[1,2-d][1,4]oxazocine-9-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H15NO4 |
| Scaffold Graph Node Bond Level | O=C1Cn2cccc2CCCO1 |
| Inchi Key | BJGONNCLQGPBIC-YVZVNANGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | desmodimine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CO, cC=O, cn(c)C |
| Compound Name | Desmodimine |
| Exact Mass | 237.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 237.1 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 237.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H15NO4/c1-7-8(2)17-11(15)5-13-9(6-14)3-4-10(13)12(7)16/h3-4,6-8,12,16H,5H2,1-2H3/t7-,8-,12+/m0/s1 |
| Smiles | C[C@H]1[C@@H](OC(=O)CN2C(=CC=C2[C@@H]1O)C=O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Styracifolium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8368079