Parellin
PubChem CID: 16109864
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| Compound Synonyms | Parellin, 2-chloro-9-hydroxy-3-methoxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde, 2-chloro-9-hydroxy-3-methoxy-1,4,7-trimethyl-6-oxobenzo(b)(1,4)benzodioxepine-10-carbaldehyde, CHEBI:224434, 926888-01-9 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-chloro-9-hydroxy-3-methoxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C18H15ClO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZBRFXCENCOJRK-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -5.295 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.687 |
| Compound Name | Parellin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.056 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.056 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.015043 |
| Inchi | InChI=1S/C18H15ClO6/c1-7-5-11(21)10(6-20)17-12(7)18(22)25-16-9(3)14(23-4)13(19)8(2)15(16)24-17/h5-6,21H,1-4H3 |
| Smiles | CC1=CC(=C(C2=C1C(=O)OC3=C(C(=C(C(=C3O2)C)Cl)OC)C)C=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Saligna (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sterculia Urens (Plant) Rel Props:Source_db:cmaup_ingredients