Aristolene epoxide
PubChem CID: 535269
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| Compound Synonyms | Aristolene epoxide, CHEBI:167351, WDIRTEJWYGLLSB-UHFFFAOYSA-N, 6,6,8,9-tetramethyl-2-oxatetracyclo[6.4.0.01,3.05,7]dodecane, 1,7,7,7b-Tetramethyldecahydrocyclopropa[3,4]naphtho[1,8a-b]oxirene # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC23CC2CC2CC2C3C1 |
| Np Classifier Class | Aristolane sesquiterpenoids, Cycloeudesmane sesquiterpenoids |
| Deep Smiles | CCCCCCC6C)CCC3C)C))CC6O7 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23OC2CC2CC2C3C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,6,8,9-tetramethyl-2-oxatetracyclo[6.4.0.01,3.05,7]dodecane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1CCC23OC2CC2CC2C3C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDIRTEJWYGLLSB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -5.098 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.149 |
| Synonyms | aristolene epoxide |
| Esol Class | Soluble |
| Functional Groups | CC1OC1(C)C |
| Compound Name | Aristolene epoxide |
| Prediction Hob Swissadme | 0.0 |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6569071999999996 |
| Inchi | InChI=1S/C15H24O/c1-9-6-5-7-15-11(16-15)8-10-12(13(10,2)3)14(9,15)4/h9-12H,5-8H2,1-4H3 |
| Smiles | CC1CCCC23C1(C4C(C4(C)C)CC2O3)C |
| Nring | 4.0 |
| 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 Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700067 - 3. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1264276 - 4. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.831575