beta-Cedrene epoxide
PubChem CID: 91749511
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| Compound Synonyms | .beta.-Cedrene epoxide, BWDPPCMUUFETAC-IFWOFNKPSA-N |
|---|---|
| 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 | C1CC2CC3CC2(C1)CCC31CC1 |
| Np Classifier Class | Cedrane and Isocedrane sesquiterpenoids |
| Deep Smiles | C[C@@H]CC[C@@H][C@]5CCCCC6)C7C)C)))CO3 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3CC2(C1)CCC31CO1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1'S,2'R,5'S)-2',6',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.01,5]undecane] |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1CC2CC3CC2(C1)CCC31CO1 |
| Inchi Key | BWDPPCMUUFETAC-IFWOFNKPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | β-cedrene epoxide |
| Esol Class | Soluble |
| Functional Groups | CC1(C)CO1 |
| Compound Name | beta-Cedrene epoxide |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-10-4-5-11-13(2,3)12-8-14(10,11)6-7-15(12)9-16-15/h10-12H,4-9H2,1-3H3/t10-,11+,12?,14+,15?/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@]13CCC4(CO4)C(C3)C2(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 Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Persica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181