Structure Database (LMSD)

Common Name
Campylohirtin A
Systematic Name
1,3-dimethoxy-8,9-dihydroxy-2-prenylcoumestan
Synonyms
LM ID
LMPK12090049
Status
Active
Exact Mass
Calculate m/z
398.136555
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)
NFEHRHUXLKSMJX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H22O7/c1-10(2)5-6-11-15(26-3)9-17-19(20(11)27-4)21-18(22(25)29-17)12-7-13(23)14(24)8-16(12)28-21/h5,7-9,18,21,23-24H,6H2,1-4H3
SMILES (Click to copy)
C1(OC)C=C2OC(=O)C3C4C=C(O)C(O)=CC=4OC3C2=C(OC)C=1C/C=C(/C)\C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Campylotropis hirtella (#1108177)
Magnoliopsida (#3398)
A new prenylated coumestan from the roots of Campylotropis hirtella.,
J Asian Nat Prod Res, 2020
Pubmed ID: 32614662

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 358.33
Topological Polar Surface Area 98.59
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.76
Molar Refractivity 104.20

Admin

Created at
3rd Jul 2020
Updated at
3rd Jul 2020