Structure Database (LMSD)

Common Name
Leiocin
Systematic Name
6-[(S)-3,4-Dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-1,3-benzodioxol-5-ol
Synonyms
LM ID
LMPK12080017
Formula
C21H20O5
Exact Mass
Calculate m/z
352.131075
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

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)
ADVVUFYZTDQZLS-CYBMUJFWSA-N
InChi (Click to copy)
InChI=1S/C21H20O5/c1-21(2)6-5-14-17(26-21)4-3-12-7-13(10-23-20(12)14)15-8-18-19(9-16(15)22)25-11-24-18/h3-6,8-9,13,22H,7,10-11H2,1-2H3/t13-/m1/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC[C@H](C3C=C4OCOC4=CC=3O)CC=1C=C2

Other Databases

METABOLOMICS ID
FLIC1LNP0006
PubChem CID
22296339

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 5
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 313.73
Topological Polar Surface Area 65.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.59
Molar Refractivity 97.35

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Created at
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Updated at
13th Feb 2026