Zizanal
PubChem CID: 527191
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| Compound Synonyms | Zizanal, 7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carbaldehyde, SCHEMBL18102157, ONCLDGVLVUPPIN-UHFFFAOYSA-N, Q67880156, (3S,3aR,6R,8aS)-7,7-Dimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulene-3-carbaldehyde, 1H-3a,6-Methanoazulene-3-carboxaldehyde, octahydro-7,7-dimethyl-8-methylene-, (3S,3aR,6R,8aS)-, 1H-3a,6-Methanoazulene-3-carboxaldehyde, octahydro-7,7-dimethyl-8-methylene-, [3S-(3.alpha.,3a.alpha.,6.alpha.,8a.alpha.)]- |
|---|---|
| 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 | CC1CC2CCC3(CCCC13)C2 |
| Np Classifier Class | Zizaane sesquiterpenoids |
| Deep Smiles | O=CCCCCC5CCCC5)CC7=C))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCC3(CCCC13)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C=C1CC2CCC3(CCCC13)C2 |
| Inchi Key | ONCLDGVLVUPPIN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | zizanal |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=O |
| Compound Name | Zizanal |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-10-13-5-4-12(9-16)15(13)7-6-11(8-15)14(10,2)3/h9,11-13H,1,4-8H2,2-3H3 |
| Smiles | CC1(C2CCC3(C2)C(CCC3C1=C)C=O)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 Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699118 - 2. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172362140