Echinolone
PubChem CID: 6441887
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| Compound Synonyms | Echinolone, 59440-97-0, (E)-10-Hydroxy-4,10-dimethyl-4,11-dodecadien-2-one, (4E)-10-hydroxy-4,10-dimethyldodeca-4,11-dien-2-one, (E)-10-Hydroxy-4,10-dimethyldodeca-4,11-dien-2-one, starbld0007374, SCHEMBL4135381, SCHEMBL4135384 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C=CCCCCC/C=C/CC=O)C)))C)))))))O)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 266.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E)-10-hydroxy-4,10-dimethyldodeca-4,11-dien-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H24O2 |
| Inchi Key | APPMNDGEMXRQPR-FMIVXFBMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | echinolone |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C=CC, CC(C)=O, CO |
| Compound Name | Echinolone |
| Exact Mass | 224.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 224.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H24O2/c1-5-14(4,16)10-8-6-7-9-12(2)11-13(3)15/h5,9,16H,1,6-8,10-11H2,2-4H3/b12-9+ |
| Smiles | C/C(=C\CCCCC(C)(C=C)O)/CC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Echinacea Angustifolia (Plant) Rel Props:Reference:ISBN:9780896038776