Structure Database (LMSD)

Common Name
Stemobenoid B
Systematic Name
Synonyms
LM ID
LMPK13090045
Status
Active
Exact Mass
Calculate m/z
542.26684
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)
AUIQCZNJWGIXOM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C34H38O6/c1-22-26(16-15-24-11-7-9-13-30(24)37-4)19-27(36-3)20-32(22)40-34-28(23(2)29(35)21-33(34)39-6)18-17-25-12-8-10-14-31(25)38-5/h7-14,19-21,35H,15-18H2,1-6H3
SMILES (Click to copy)
C1C(OC)=C(OC2=C(C)C(CCC3=CC=CC=C3OC)=CC(OC)=C2)C(CCC2=CC=CC=C2OC)=C(C)C=1O

References

Reference
Stilbenoids from the roots of Stemona tuberosa
Nat. Prod. Res. 2020
DOI: 10.1080/14786419.2020.1798662
PMID: 32713205

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Stemona tuberosa (#167572)
Magnoliopsida (#3398)
Stilbenoids from the roots of Stemona tuberosa.,
Nat Prod Res, 2020
Pubmed ID: 32713205

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 524.78
Topological Polar Surface Area 66.38
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 7.41
Molar Refractivity 158.00

Admin

Created at
27th Jul 2020
Updated at
27th Jul 2020