Structure Database (LMSD)

H H H OH HO O O
Common Name
Scillarenin
Systematic Name
3β,14-dihydroxybufa-4,20,22-trienolide
Synonyms
  • Cardiogenin
  • Scillarenin A
  • beta-Scillarenin
LM ID
LMST01130003
Formula
C24H32O4
Exact Mass
Calculate m/z
384.23006
Sum Composition
ST 24:5;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Bufanolides and derivatives [ST0113]

String Representations

InChiKey (Click to copy)
OVUOVMIMOCJILI-KFZANIOBSA-N
InChi (Click to copy)
InChI=1S/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18+,19-,20+,22-,23+,24-/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)C(CC[C@]3([H])[C@]2([H])CC[C@@]2(C)[C@]3(O)CC[C@]2([H])C2C=CC(=O)OC=2)=C[C@@H](O)C1

References

Other Databases

CHEBI ID
38248
PubChem CID
12315393

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 375.66
Topological Polar Surface Area 70.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.63
Molar Refractivity 108.02

Admin

Created at
-
Updated at
-