Structure Database (LMSD)

Common Name
Dehydrotoxicarol
Systematic Name
7,13-Dihydro-6-hydroxy-9,10-dimethoxy-3,3-dimethyl-3H-bis[1]benzopyrano[3,4-b:6',5'-e]pyran-7-one
Synonyms
  • 7a,13a-Didehydrotoxicarol
LM ID
LMPK12060069
Formula
C23H20O7
Exact Mass
Calculate m/z
408.120905
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]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Derris (#53864)
Magnoliopsida (#3398)
Note on the Occurrence of Dehydrodeguelin and Dehydrotoxicarol in Some Samples of Derris Root,
Journal of the American Chemical Society, 1933

String Representations

InChiKey (Click to copy)
HDDUSYQWBVKRGV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H20O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,24H,10H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC3COC4=C(C=C(OC)C(OC)=C4)C=3C(=O)C=1C(O)=C2

Other Databases

METABOLOMICS ID
FLIFWXNP0003
PubChem CID
5491616

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 349.73
Topological Polar Surface Area 91.50
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 5.45
Molar Refractivity 111.38

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Created at
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Updated at
18th Aug 2025