Boydone A
PubChem CID: 139583553
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| Compound Synonyms | Boydone A, CHEBI:198955, (2S,6Z)-5-[(2R)-butan-2-yl]-2-ethyl-6-[(2-hydroxyethylamino)methylidene]-4-methoxy-2-methylcyclohex-4-ene-1,3-dione |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,6Z)-5-[(2R)-butan-2-yl]-2-ethyl-6-[(2-hydroxyethylamino)methylidene]-4-methoxy-2-methylcyclohex-4-ene-1,3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C17H27NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JDAOAPPGBLJFBL-ACPOGQMXSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.844 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.143 |
| Compound Name | Boydone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 309.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 309.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1926172000000004 |
| Inchi | InChI=1S/C17H27NO4/c1-6-11(3)13-12(10-18-8-9-19)15(20)17(4,7-2)16(21)14(13)22-5/h10-11,18-19H,6-9H2,1-5H3/b12-10-/t11-,17+/m1/s1 |
| Smiles | CC[C@@H](C)C\1=C(C(=O)[C@@](C(=O)/C1=C\NCCO)(C)CC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Tridentata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clausena Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sarcomelicope Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients