Cedranoxide
PubChem CID: 6427485
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| Compound Synonyms | Cedroxide, Cedranoxide, Q67879775 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2C3CCC4CCC2(C1)CC43 |
| Np Classifier Class | Cubebane sesquiterpenoids |
| Deep Smiles | C[C@@H]CCC[C@]5CC[C@@][C@H]C6)[C@H]7CO5))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Tetrahydrofurans |
| Description | Cedranoxide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cedranoxide can be found in pot marjoram, which makes cedranoxide a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CC2C3COC4CCC2(C1)CC43 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4R,7S,11R,13R)-4,11-dimethyl-5-oxatetracyclo[5.4.2.01,8.04,13]tridecane |
| Class | Tetrahydrofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O |
| Scaffold Graph Node Bond Level | C1CC2C3COC4CCC2(C1)CC43 |
| Inchi Key | XTUCGACHIRHVPO-UOHALXPSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | Cedroxide, cedranoxide, cedroxide |
| Esol Class | Soluble |
| Functional Groups | COC |
| Compound Name | Cedranoxide |
| Kingdom | Organic compounds |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H22O/c1-9-3-4-11-10-8-15-13(2)5-6-14(9,11)7-12(10)13/h9-12H,3-8H2,1-2H3/t9-,10+,11?,12-,13-,14+/m1/s1 |
| Smiles | C[C@@H]1CCC2[C@]13CC[C@@]4([C@H](C3)[C@H]2CO4)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tetrahydrofurans |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080608 - 2. Outgoing r'ship
FOUND_INto/from Neolitsea Fischeri (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700012 - 3. Outgoing r'ship
FOUND_INto/from Origanum Onites (Plant) Rel Props:Source_db:fooddb_chem_all