Structure Database (LMSD)

Common Name
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
LMPK12070022
Formula
C21H20O4
Exact Mass
Calculate m/z
336.13616
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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/
Dalbergia nitidula (#1265830)
Magnoliopsida (#3398)
Structure and synthesis of some complex pyranoisoflavonoids from the bark of Dalbergia nitidula Welw. ex Bak,
J Chem Soc Perkin Trans, 1978

String Representations

InChiKey (Click to copy)
LQTXWAQTXRQFQG-OXQOHEQNSA-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-/m1/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

Other Databases

METABOLOMICS ID
FLID1ANP0003
PubChem CID
22296199

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 0
Hydrogen Bond Acceptors 4
logP 5.06
Molar Refractivity 95.78

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Created at
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Updated at
21st Jan 2026