Structure Database (LMSD)
Common Name
Austrobuxusin B
Systematic Name
Synonyms
3D model of Austrobuxusin B
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)
SJDDNCVEBCKPTR-OTVZOUFASA-N
InChi (Click to copy)
InChI=1S/C20H26O9/c1-7(2)9-10-15(22)27-11(9)12(21)17(4)19(13-14(28-13)20(10,17)25)6-18(24,8(3)26-5)16(23)29-19/h8-14,21,24-25H,1,6H2,2-5H3/t8-,9-,10+,11+,12+,13+,14-,17-,18+,19+,20-/m0/s1
SMILES (Click to copy)
[C@]12(C)[C@@]3(C[C@@](O)([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
29
Rings
5
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
363.95
Topological Polar Surface Area
139.19
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
1.36
Molar Refractivity
98.36
Admin
Created at
6th Oct 2020
Updated at
6th Oct 2020