Structure Database (LMSD)

O O H O O H O O
Common Name
(-)-cis-Deguelin
Systematic Name
Synonyms
LM ID
LMPK12060019
Formula
C23H22O6
Exact Mass
Calculate m/z
394.14164
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

String Representations

InChiKey (Click to copy)
ORDAZKGHSNRHTD-UXHICEINSA-N
InChi (Click to copy)
InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C1O[C@]3([H])COC4C=C(OC)C(OC)=CC=4[C@]3([H])C(=O)C1=CC=2

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

KEGG ID
C10417
CHEBI ID
4357
METABOLOMICS ID
FLIF1LNP0001
PubChem CID
107935
Cayman ID
10010706

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 354.48
Topological Polar Surface Area 69.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.87
Molar Refractivity 108.23

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Updated at
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