(E)-9-(3-Furanyl)-2,6-dimethyl-2,6-nonadien-4-one
PubChem CID: 5367769
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| Compound Synonyms | (E)-9-(3-Furanyl)-2,6-dimethyl-2,6-nonadien-4-one, 53098-76-3, (6E)-9-(furan-3-yl)-2,6-dimethylnona-2,6-dien-4-one, UFGQHNWFUWHNSS-WLRTZDKTSA-N, 2,6-Nonadien-4-one, 9-(3-furanyl)-2,6-dimethyl-, (E)-, DTXSID901228303, (6E)-9-(3-Furanyl)-2,6-dimethyl-2,6-nonadien-4-one, (6E)-9-(3-Furyl)-2,6-dimethyl-2,6-nonadien-4-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C/C=CCCccocc5))))))))/CC=O)C=CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from fungus-infected Ipomoea batatas (sweet potato). (E)-9-(3-Furanyl)-2,6-dimethyl-2,6-nonadien-4-one is found in root vegetables and potato. |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6E)-9-(furan-3-yl)-2,6-dimethylnona-2,6-dien-4-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UFGQHNWFUWHNSS-WLRTZDKTSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -3.652 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.335 |
| Synonyms | (e)-9-(3-furanyl)-2,6-dimethyl-2,6-nonadien-4-one |
| Substituent Name | Monocyclic monoterpenoid, Aromatic monoterpenoid, Heteroaromatic compound, Alpha,beta-unsaturated ketone, Furan, Enone, Acryloyl-group, Ketone, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteromonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC(=O)C=C(C)C, coc |
| Compound Name | (E)-9-(3-Furanyl)-2,6-dimethyl-2,6-nonadien-4-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.5653496588235294 |
| Inchi | InChI=1S/C15H20O2/c1-12(2)9-15(16)10-13(3)5-4-6-14-7-8-17-11-14/h5,7-9,11H,4,6,10H2,1-3H3/b13-5+ |
| Smiles | CC(=CC(=O)C/C(=C/CCC1=COC=C1)/C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aromatic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Gilvescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bryophyllum Calycinum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 5. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all