Damcinic Acid
PubChem CID: 11747064
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| Compound Synonyms | DAMCINIC ACID, 2-((3aS,5R,8S,8aS)-3a,8-dimethyl-3-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl)prop-2-enoic acid, 2-[(3aS,5R,8S,8aS)-3a,8-dimethyl-3-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid, CHEMBL2286470, SCHEMBL19973122 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(3aS,5R,8S,8aS)-3a,8-dimethyl-3-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CRXWIWHBLVNJSP-LIBKGXAOSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.358 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.577 |
| Compound Name | Damcinic Acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0933955999999996 |
| Inchi | InChI=1S/C15H22O3/c1-9-4-5-11(10(2)14(17)18)8-15(3)12(9)6-7-13(15)16/h9,11-12H,2,4-8H2,1,3H3,(H,17,18)/t9-,11+,12-,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@H](C[C@]2([C@H]1CCC2=O)C)C(=C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Ambrosioids (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ambrosia Arborescens (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ambrosia Chamissonis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ambrosia Confertiflora (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ambrosia Cumanensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Ambrosia Dumosa (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Ambrosia Grayi (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Ambrosia Hispida (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Ambrosia Maritima (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Ambrosia Polystachya (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Ambrosia Psilostachya (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Ambrosia Tenuifolia (Plant) Rel Props:Reference: