Patchoulenone
PubChem CID: 5320424
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| Compound Synonyms | Patchoulenone, Narucinone, 8-Oxocyperene, 4-Patchoulen-6-one, 4,10,11,11-tetramethyltricyclo[5.3.1.0^{1,5}]undec-4-en-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCC3(CCCC13)C2 |
| Np Classifier Class | Patchoulane sesquiterpenoids |
| Deep Smiles | CC=CC=O)CCC5CC8))CC)CC6))))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Cyperus rotundus (nutgrass). Patchoulenone is found in root vegetables. |
| Scaffold Graph Node Level | OC1C2CCCC3(CCCC13)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-en-6-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | O=C1C2=CCCC23CCCC1C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAWSHISYWRRQQQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 4-Patchoulen-6-one, 8-Oxocyperene, Narucinone, Patchoulenone, patchoulenone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=C(C)C |
| Compound Name | Patchoulenone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4176079999999995 |
| Inchi | InChI=1S/C15H22O/c1-9-7-8-15-10(2)5-6-11(14(15,3)4)13(16)12(9)15/h10-11H,5-8H2,1-4H3 |
| Smiles | CC1CCC2C(=O)C3=C(CCC13C2(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Articulatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699418 - 2. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698638 - 4. Outgoing r'ship
FOUND_INto/from Uvaria Narum (Plant) Rel Props:Reference:ISBN:9788172363093