Pegaharmine F
PubChem CID: 137646843
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| Compound Synonyms | Pegaharmine F, CHEMBL4085303 |
|---|---|
| Topological Polar Surface Area | 71.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (2Z)-2-(2-acetyl-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylidene)acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Is Pains | False |
| Molecular Formula | C17H18N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GRZLYGGJINEMEE-DHDCSXOGSA-N |
| Fcsp3 | 0.2941176470588235 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Pegaharmine F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.127 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 314.127 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7720794173913053 |
| Inchi | InChI=1S/C17H18N2O4/c1-10(20)19-7-6-13-12-5-4-11(22-2)8-14(12)18-17(13)15(19)9-16(21)23-3/h4-5,8-9,18H,6-7H2,1-3H3/b15-9- |
| Smiles | CC(=O)N\1CCC2=C(/C1=C/C(=O)OC)NC3=C2C=CC(=C3)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients