Structure Database (LMSD)

Common Name
Isoneorautenol
Systematic Name
3-Hydroxy-6'',6''-dimethylpyrano[2'',3'':9,8]pterocarpan
Synonyms
LM ID
LMPK12070025
Formula
C20H18O4
Exact Mass
Calculate m/z
322.12051
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/
Calopogonium mucunoides (#132433)
Magnoliopsida (#3398)
Isoneorautenol and Other Pterocarpan Phytoalexins from Calopogonium mucunoides,
Z Naturforschung, 1985

String Representations

InChiKey (Click to copy)
WTKJOOHYNMPGLE-KXBFYZLASA-N
InChi (Click to copy)
InChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC[C@@]3([H])C4C=C5C=CC(C)(C)OC5=CC=4O[C@@]3([H])C=2C=C1

Other Databases

METABOLOMICS ID
FLID1ANP0006
PubChem CID
821442

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 5
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 287.64
Topological Polar Surface Area 54.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.76
Molar Refractivity 90.90

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Created at
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Updated at
23rd Feb 2026