Bornyl angelate
PubChem CID: 6428437
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| Compound Synonyms | Bornyl angelate, ZUVAGNOBOHVXJJ-BZWVZTCCSA-N, Q67879742 |
|---|---|
| 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 | C1CC2CCC1C2 |
| Np Classifier Class | Camphane monoterpenoids |
| Deep Smiles | C/C=CC=O)O[C@@H]C[C@H]C[C@]5C)CC5)))C)C)))))))/C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC1C2 |
| Inchi Key | ZUVAGNOBOHVXJJ-BZWVZTCCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | bornyl angelate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C(=O)OC |
| Compound Name | Bornyl angelate |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O2/c1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4/h6,11-12H,7-9H2,1-5H3/b10-6-/t11-,12+,15+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Bassia Scoparia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644076 - 2. Outgoing r'ship
FOUND_INto/from Onosma Echioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700213