Structure Database (LMSD)

Common Name
7,4',5'-trihydroxy-5-methoxy-2-[3-methyl-2-butenyl]-coumestan
Systematic Name
1-methoxy-3,8,9-trihydroxy-2-prenylcoumestan
Synonyms
LM ID
LMPK12090050
Formula
C21H20O7
Exact Mass
Calculate m/z
384.120905
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Coumestan flavonoids [PK1209]

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

String Representations

InChiKey (Click to copy)
JVQDLOVCTKOTJA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O7/c1-9(2)4-5-10-12(22)7-16-18(19(10)26-3)20-17(21(25)28-16)11-6-13(23)14(24)8-15(11)27-20/h4,6-8,17,20,22-24H,5H2,1-3H3
SMILES (Click to copy)
C1(O)C=C2OC(=O)C3C4C=C(O)C(O)=CC=4OC3C2=C(OC)C=1C/C=C(/C)\C

Other Databases

PubChem CID
171119121

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 341.03
Topological Polar Surface Area 109.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.46
Molar Refractivity 99.31

Admin

Created at
4th Jul 2020
Updated at
4th Feb 2021