Structure Database (LMSD)
Common Name
Austrobuxusin D
Systematic Name
Synonyms
3D model of Austrobuxusin D
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)
UEBCKPWWSVUNBO-WETXCHJFSA-N
InChi (Click to copy)
InChI=1S/C19H20O7/c1-5-7-11-19(26-15(7)20)14-13(25-14)18(22)9-8(6(2)3)10(23-16(9)21)12(24-11)17(18,19)4/h5,8-14,22H,2H2,1,3-4H3/b7-5+/t8-,9+,10+,11+,12+,13-,14+,17+,18-,19+/m0/s1
SMILES (Click to copy)
[C@@]12(C)[C@@]34[C@H](O[C@@H]1[C@@H]1OC(=O)[C@@H]([C@@H]1C(C)=C)[C@]2(O)[C@H]1O[C@@H]31)/C(=C\C)/C(=O)O4
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
6
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
314.07
Topological Polar Surface Area
100.80
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
7
logP
2.27
Molar Refractivity
88.22
Admin
Created at
6th Oct 2020
Updated at
6th Oct 2020