17-o-Methylakagerine
PubChem CID: 10980672
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 17-o-methylakagerine, CHEMBL462936 |
|---|---|
| Topological Polar Surface Area | 34.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-2-[(5S,7R,9S)-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C21H26N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SILDJCOKNNOTCC-RLWVPSLYSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -3.107 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.143 |
| Compound Name | 17-o-Methylakagerine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.199 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7266962000000006 |
| Inchi | InChI=1S/C21H26N2O2/c1-4-14(13-24)15-11-19-21-17(9-10-22(19)2)16-7-5-6-8-18(16)23(21)20(12-15)25-3/h4-8,13,15,19-20H,9-12H2,1-3H3/b14-4-/t15-,19+,20+/m1/s1 |
| Smiles | C/C=C(/C=O)\[C@@H]1C[C@H]2C3=C(CCN2C)C4=CC=CC=C4N3[C@H](C1)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Decussata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Strychnos Elaeocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Strychnos Vanprukii (Plant) Rel Props:Source_db:cmaup_ingredients