Bisabolene oxide
PubChem CID: 56842615
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| Compound Synonyms | bisabolene oxide, 38970-57-9, 1-Oxaspiro(4.5)dec-7-ene, 4,8-dimethyl-2-(2-methyl-1-propenyl)-, 4,8-dimethyl-2-(2-methylprop-1-en-1-yl)-1-oxaspiro[4.5]dec-7-ene, 4,8-dimethyl-2-(2-methylprop-1-enyl)-1-oxaspiro[4.5]dec-7-ene, 4,8-dimethyl-2-(2-methylprop-1-enyl)-1-oxaspiro(4.5)dec-7-ene, DTXSID20959824, CHEBI:195967 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CCCC2 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CCCCCO5)CCC=CC6))C)))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Tetrahydrofurans |
| Description | Constituent of Gossypium hirsutum (cotton). Bisabolene oxide is found in fats and oils. |
| Scaffold Graph Node Level | C1CCC2(CC1)CCCO2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,8-dimethyl-2-(2-methylprop-1-enyl)-1-oxaspiro[4.5]dec-7-ene |
| Class | Tetrahydrofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.8 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CCC2(CC1)CCCO2 |
| Inchi Key | DEIBHEUILKXZOZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | bisabolene oxide |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC |
| Compound Name | Bisabolene oxide |
| Kingdom | Organic compounds |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-11(2)9-14-10-13(4)15(16-14)7-5-12(3)6-8-15/h5,9,13-14H,6-8,10H2,1-4H3 |
| Smiles | CC1CC(OC12CCC(=CC2)C)C=C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tetrahydrofurans |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701044