Comosone A
PubChem CID: 52952530
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| Compound Synonyms | Comosone A, CHEBI:67924, CHEMBL1773909, Q27136398, (4R)-4-hydroxy-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-4-hydroxy-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C16H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DHMJQJOXFBGZRW-AWEZNQCLSA-N |
| Fcsp3 | 0.5625 |
| Logs | -3.076 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.979 |
| Compound Name | Comosone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3586691999999996 |
| Inchi | InChI=1S/C16H24O2/c1-12(2)7-9-16(10-8-13(3)4)11-14(17)5-6-15(16)18/h5-8,14,17H,9-11H2,1-4H3/t14-/m0/s1 |
| Smiles | CC(=CCC1(C[C@H](C=CC1=O)O)CC=C(C)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhynchotechum Vestitum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Scutellaria Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all