CID 71694446
PubChem CID: 71694446
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| Compound Synonyms | Zederone, 7727-79-9, (3R,5S,8E)-5,9,14-Trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one, CHEBI:182234, FS-7851, NCGC00385915-01, NCGC00385915-01_C15H18O3_(1aS,10aR)-1a,5,9-Trimethyl-1a,3,6,10a-tetrahydrooxireno[4,5]cyclodeca[1,2-b]furan-10(2H)-one |
|---|---|
| Topological Polar Surface Area | 42.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5S,8E)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVIVANCKIBYAOP-WSQYCBKMSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.747 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.996 |
| Compound Name | CID 71694446 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1476527555555553 |
| Inchi | InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5+/t14-,15-/m0/s1 |
| Smiles | C/C/1=C\CC[C@]2([C@@H](O2)C(=O)C3=C(C1)OC=C3C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Verbascum Thapsus (Plant) Rel Props:Source_db:cmaup_ingredients