Structure Database (LMSD)

Common Name
Dimerostin
Systematic Name
Synonyms
LM ID
LMPR0103090017
Status
Active
Exact Mass
Calculate m/z
362.136555
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)
FBSJJDVUQAMACW-KYJKDSKFSA-N
InChi (Click to copy)
InChI=1S/C19H22O7/c1-10-4-5-15-19(9-21,26-15)7-14(25-17(22)11(2)8-20)16-12(3)18(23)24-13(16)6-10/h6,9,13-16,20H,2-5,7-8H2,1H3/b10-6+/t13-,14+,15?,16+,19+/m1/s1
SMILES (Click to copy)
C1=C(C)CCC2O[C@]2(C=O)C[C@H](OC(=O)C(=C)CO)[C@H]2C(C(=O)O[C@H]12)=C

References

Reference
Cytotoxic Activity of Germacrane-Type Sesquiterpene Lactones From Dimerostemma aspilioides
J Nat Prod. 2020
DOI: 10.1021/acs.jnatprod.0c00115
PMID: 32496057

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dimerostemma (#182992)
Magnoliopsida (#3398)
Cytotoxic Activity of Germacrane-Type Sesquiterpene Lactones from Dimerostemma aspilioides.,
J Nat Prod, 2020
Pubmed ID: 32496057

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 345.87
Topological Polar Surface Area 104.50
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 2.44
Molar Refractivity 92.43

Admin

Created at
5th Jun 2020
Updated at
5th Jun 2020