Structure Database (LMSD)

O H H OH O O H O OH HO HO
Common Name
Proscillaridin A
Systematic Name
3-O-(α-L-rhamnopyranosyl)-3β,14β-dihydroxybufa-4,20,22-trienolide
Synonyms
  • Scillarenin 3-O-rhamnoside
LM ID
LMST01130008
Formula
C30H42O8
Exact Mass
Calculate m/z
530.28797
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)
MYEJFUXQJGHEQK-ALRJYLEOSA-N
InChi (Click to copy)
InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)CC[C@]4(O)[C@]3([H])CCC2=C[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C1

References

Other Databases

CHEBI ID
32065
PubChem CID
52931497

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 6
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 502.26
Topological Polar Surface Area 131.66
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 5.92
Molar Refractivity 141.80

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Created at
-
Updated at
3rd Sep 2021