beta-Atlantone
PubChem CID: 181580
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| Compound Synonyms | beta-Atlantone, (+)-beta-Atlantone, Atlantone, beta-, 38331-79-2, 4PD4ATF42Y, 1,5-Heptadien-4-one, 6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-, (R)-, UNII-4PD4ATF42Y, SCHEMBL8914923, DTXSID20959243, Q67879712, 1,5-Heptadien-4-one, 6-methyl-2-[(1R)-4-methyl-3-cyclohexen-1-yl]-, 6-METHYL-2-(4-METHYLCYCLOHEX-3-EN-1-YL)HEPTA-1,5-DIEN-4-ONE, 6-Methyl-2-[(1R)-4-methyl-3-cyclohexen-1-yl]-1,5-heptadien-4-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 | C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CC=O)CC=C)[C@@H]CCC=CC6))C)))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-1,5-dien-4-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | LRDZCBICVMXPBB-AWEZNQCLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | β-atlantone |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)C=C(C)C, CC=C(C)C |
| Compound Name | beta-Atlantone |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9,14H,4,6-8,10H2,1-3H3/t14-/m0/s1 |
| Smiles | CC1=CC[C@@H](CC1)C(=C)CC(=O)C=C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Persica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699162 - 2. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793975