Structure Database (LMSD)

Common Name
Ardisiapunine A
Systematic Name
Synonyms
LM ID
LMPR0106150060
Status
Active
Exact Mass
Calculate m/z
500.38656
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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
Pubmed ID: 35319322

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