alpha-Bisabolone oxide A
PubChem CID: 13092557
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| Compound Synonyms | .alpha.-Bisabolone oxide A, WJHRAVIQWFQMKF-RGPPAHDHSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCCC2)CC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CCCCC6))[C@@]C)CC[C@@H]CO6)C)C))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Oxanes |
| Scaffold Graph Node Level | C1CCC(C2CCCCO2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,6R)-2,2,6-trimethyl-6-(4-methylcyclohex-3-en-1-yl)oxan-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1=CCC(C2CCCCO2)CC1 |
| Inchi Key | WJHRAVIQWFQMKF-RGPPAHDHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | α-bisabolone oxide a |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, COC |
| Compound Name | alpha-Bisabolone oxide A |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12?,13-,15+/m0/s1 |
| Smiles | CC1=CCC(CC1)[C@]2(CC[C@@H](C(O2)(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 Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699027 - 2. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 5. Outgoing r'ship
FOUND_INto/from Cymbopogon Flexuosus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1007218 - 6. Outgoing r'ship
FOUND_INto/from Juniperus Phoenicea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698715 - 7. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1035 - 8. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700076 - 9. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1211965