Structure Database (LMSD)
Common Name
Ardisiapunine A
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Ardisiapunine 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
Ardisia lindleyana
(#1082643)
Magnoliopsida
(#3398)
A new oleanane-type triterpene from Ardisia lindleyana D.Dietr and its cytotoxic activity.,
Nat Prod Res, 2022
Nat Prod Res, 2022
Pubmed ID:
35319322
String Representations
InChiKey (Click to copy)
XQKUYWDOFGXGBL-CZONWCENSA-N
InChi (Click to copy)
InChI=1S/C32H52O4/c1-8-35-26-28(4)15-16-32(19-36-26)21(17-28)20-9-10-23-29(5)13-12-24(33)27(2,3)22(29)11-14-30(23,6)31(20,7)18-25(32)34/h22-26,33-34H,8-19H2,1-7H3/t22-,23+,24-,25+,26-,28-,29-,30+,31+,32+/m0/s1
SMILES (Click to copy)
[C@@]12([C@]3(C)C[C@@H](O)[C@@]45CO[C@H](OCC)[C@@](C)(CC4)CC5=C3CC[C@]1([H])[C@]1(C)[C@]([H])(C(C)(C)[C@@H](O)CC1)CC2)C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
7
Aromatic Rings
Rotatable Bonds
2
Van der Waals Molecular Volume
516.72
Topological Polar Surface Area
60.99
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
8.07
Molar Refractivity
144.71
Admin
Created at
24th Mar 2022
Updated at
24th Mar 2022