1,10-Dihydro nootkatone
PubChem CID: 6427078
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| Compound Synonyms | 1,10-dihydro nootkatone, 4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one, SCHEMBL23954040, NMALGKNZYKRHCE-UHFFFAOYSA-N |
|---|---|
| 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 | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | O=CCCC)CCC6)CCCC6)C=C)C))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | O=C1CCC2CCCCC2C1 |
| Inchi Key | NMALGKNZYKRHCE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1,10-dihydronootkatone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O |
| Compound Name | 1,10-Dihydro nootkatone |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h11-13H,1,5-9H2,2-4H3 |
| Smiles | CC1CC(=O)CC2C1(CC(CC2)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 Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025