Bisabolone oxide A
PubChem CID: 91700388
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| Compound Synonyms | Bisabolone oxide A, 22567-38-0, [S-(R*,R*)]-dihydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-2H-pyran-3(4H)-one, (6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one, (S)-2,2,6-Trimethyl-6-((S)-4-methylcyclohex-3-en-1-yl)dihydro-2H-pyran-3(4H)-one, alpha-Bisabolone oxide A, (-)-.alpha.-Bisabolonoxide, HY-N8120, AKOS040757506, CS-0140166, E88962, Q67879738, 2H-Pyran-3(4H)-one, dihydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-, [S-(R*,R*)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCCCC2)CC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CC[C@H]CC6))[C@]C)CCC=O)CO6)C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Oxanes |
| Scaffold Graph Node Level | OC1CCC(C2CCCCC2)OC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | O=C1CCC(C2CC=CCC2)OC1 |
| Inchi Key | MJWZYBQLHJQQJJ-DOMZBBRYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | bisabolone oxide a |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, COC |
| Compound Name | Bisabolone oxide A |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12H,6-10H2,1-4H3/t12-,15+/m1/s1 |
| Smiles | CC1=CC[C@H](CC1)[C@@]2(CCC(=O)C(O2)(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 Matricaria Chamomilla (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698846