CID 101286196
PubChem CID: 101286196
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Zederone, 7727-79-9, (1aR,4E,10aR)-1a,3,6,10a-Tetrahydro-1a,5,9-trimethyloxireno[4,5]cyclodeca[1,2-b]furan-10(2H)-one, AKOS040762525, DA-68819, FZ156853, (3R,5R,8Z)-5,9,14-Trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCC2CCCCCC2CC21 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C/CC[C@@]C)O[C@H]3C=O)ccC%11)occ5C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1C2CCOC2CCCCCC2OC21 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R,8Z)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | O=C1c2ccoc2CC=CCCC2OC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVIVANCKIBYAOP-HBXAWUERSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -5.984 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.268 |
| Synonyms | zederone |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, cC(=O)[C@@H]1O[C@@]1(C)C, coc |
| Compound Name | CID 101286196 |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| 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 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all