arenaran B
PubChem CID: 10354206
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| Compound Synonyms | arenaran B, (1S,4R,6S,9S)-1,6,10,10-Tetramethyl-2,5-dioxatricyclo[7.4.0.04,6]tridecane, (1S,4R,6S,9S)-1,6,10,10-tetramethyl-2,5-dioxatricyclo(7.4.0.04,6)tridecane, CHEMBL448970 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 21.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCC3CC3CCC2C1 |
| Deep Smiles | CCC)CCC[C@][C@H]6CC[C@]C)O[C@@H]3CO9))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Epoxides |
| Scaffold Graph Node Level | C1CCC2OCC3OC3CCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 325.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4R,6S,9S)-1,6,10,10-tetramethyl-2,5-dioxatricyclo[7.4.0.04,6]tridecane |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1CCC2OCC3OC3CCC2C1 |
| Inchi Key | KDMDYZZDZDVDQD-NEBZKDRISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | anemaran-b |
| Esol Class | Soluble |
| Functional Groups | COC, C[C@H]1O[C@]1(C)C |
| Compound Name | arenaran B |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O2/c1-13(2)7-5-8-14(3)11(13)6-9-15(4)12(17-15)10-16-14/h11-12H,5-10H2,1-4H3/t11-,12+,14-,15-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@]3([C@H](O3)CO2)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 Anemarrhena Asphodeloides (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279