Structure Database (LMSD)
Common Name
Austrobuxusin A
Systematic Name
Synonyms
3D model of Austrobuxusin A
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)
CEVBOMQQLNPCAK-LJAOIFGLSA-N
InChi (Click to copy)
InChI=1S/C26H28O12/c1-8(2)14-15-23(33)36-17(14)18(30)24(4)25(19-20(37-19)26(15,24)34)7-11(22(32)38-25)9(3)35-21(31)10-5-12(27)16(29)13(28)6-10/h5-6,9,11,14-15,17-20,27-30,34H,1,7H2,2-4H3/t9-,11-,14-,15+,17+,18+,19+,20-,24-,25+,26-/m0/s1
SMILES (Click to copy)
[C@]12(C)[C@@]3(C[C@@]([H])([C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)C)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
38
Rings
6
Aromatic Rings
1
Rotatable Bonds
5
Van der Waals Molecular Volume
460.30
Topological Polar Surface Area
196.72
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
12
logP
2.28
Molar Refractivity
126.23
Admin
Created at
6th Oct 2020
Updated at
6th Oct 2020