4,5,16-Trimethoxy-10-methyl-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene
PubChem CID: 85846862
Connections displayed (default: 10).
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| Topological Polar Surface Area | 30.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5,16-trimethoxy-10-methyl-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H25NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YEBNERIYGNNRDX-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.631 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.212 |
| Compound Name | 4,5,16-Trimethoxy-10-methyl-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 327.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 327.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4297288 |
| Inchi | InChI=1S/C20H25NO3/c1-21-9-7-14-5-6-16(22-2)12-17(14)18-13-20(24-4)19(23-3)11-15(18)8-10-21/h5-6,11-13H,7-10H2,1-4H3 |
| Smiles | CN1CCC2=C(C=C(C=C2)OC)C3=CC(=C(C=C3CC1)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cercidiphyllum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Lasiocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sophora Tetraptera (Plant) Rel Props:Source_db:cmaup_ingredients