Structure Database (LMSD)

Common Name
ent-(-)-Hemileiocarpin
Systematic Name
(6aR,11aR)-6a,11a-Dihydro-9-methoxy-2,2-dimethyl-2H,6H-benzofuro[3,2-c]pyrano[2,3-h][1]benzopyran
Synonyms
LM ID
LMPK12070160
Formula
C21H20O4
Exact Mass
Calculate m/z
336.13616
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Glycyrrhiza glabra (#49827)
Magnoliopsida (#3398)
Chemical studies of Chinese licorice-roots. I. Elucidation of five new flavonoid constituents from the roots of Glycyrrhiza glabra L. collected in Xinjiang.,
Chem Pharm Bull (Tokyo), 1994
Pubmed ID: 8069956

String Representations

InChiKey (Click to copy)
LQTXWAQTXRQFQG-JXFKEZNVSA-N
InChi (Click to copy)
InChI=1S/C21H20O4/c1-21(2)9-8-14-17(25-21)7-6-15-19(14)23-11-16-13-5-4-12(22-3)10-18(13)24-20(15)16/h4-10,16,20H,11H2,1-3H3/t16-,20-/m0/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC[C@@]3([H])C4=CC=C(OC)C=C4O[C@@]3([H])C=1C=C2

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 304.94
Topological Polar Surface Area 43.13
Hydrogen Bond Donors
Hydrogen Bond Acceptors 4
logP 5.06
Molar Refractivity 95.78

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Created at
21st Jan 2026
Updated at
21st Jan 2026