Dehydronepetalactone
PubChem CID: 528332
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| Compound Synonyms | Dehydronepetalactone, JRMIDKPHJPTJMM-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCC12 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | CCCCcc5c=O)occ6C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1OCCC2CCCC21 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyran-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | O=c1occc2c1CCC2 |
| Inchi Key | JRMIDKPHJPTJMM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 5,9-dehydronepetalactone |
| Esol Class | Soluble |
| Functional Groups | c=O, coc |
| Compound Name | Dehydronepetalactone |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H12O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6H,3-4H2,1-2H3 |
| Smiles | CC1CCC2=C1C(=O)OC=C2C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279