Structure Database (LMSD)
Common Name
Austrobuxusin C
Systematic Name
Synonyms
3D model of Austrobuxusin C
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Austrobuxus swainii
(#1619362)
Magnoliopsida
(#3398)
New picrotoxane terpenoids, austrobuxusin A-D, from the Australian endemic plant Austrobuxus swanii,
Tetrahedron, 2016
Tetrahedron, 2016
String Representations
InChiKey (Click to copy)
IVXYILFVJOWSAE-DEKYSQEQSA-N
InChi (Click to copy)
InChI=1S/C20H26O8/c1-7(2)10-11-17(23)26-12(10)13(21)18(4)19(14-15(27-14)20(11,18)24)6-9(8(3)25-5)16(22)28-19/h8-15,21,24H,1,6H2,2-5H3/t8-,9-,10-,11+,12+,13+,14+,15-,18-,19+,20-/m0/s1
SMILES (Click to copy)
[C@]12(C)[C@@]3(C[C@@]([H])([C@H](C)OC)C(=O)O3)[C@@H]3O[C@@H]3[C@@]1(O)[C@H]1C(O[C@@H]([C@H]2O)[C@H]1C(C)=C)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
5
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
355.16
Topological Polar Surface Area
118.96
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
1.95
Molar Refractivity
96.38
Admin
Created at
6th Oct 2020
Updated at
6th Oct 2020