Structure Database (LMSD)

Systematic Name
3β-acetoxy-1β,5β,14β,16β-tetrahydroxybufa-20,22-dienolide
Synonyms
LM ID
LMST01130084
Formula
C26H36O8
Exact Mass
Calculate m/z
476.24102
Sum Composition
ST 26:5;O8
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Helleborus niger (#171896)
Magnoliopsida (#3398)
Steroidal constituents in the whole plants of Helleborus niger and their cytotoxic activity in vitro.,
Phytochemistry, 2024
Pubmed ID: 39260588

String Representations

InChiKey (Click to copy)
MZKBPHZERGMEGO-ZHSWCKRBSA-N
InChi (Click to copy)
InChI=1S/C26H36O8/c1-14(27)34-16-10-20(29)24(3)17-6-8-23(2)22(15-4-5-21(30)33-13-15)19(28)12-26(23,32)18(17)7-9-25(24,31)11-16/h4-5,13,16-20,22,28-29,31-32H,6-12H2,1-3H3/t16-,17-,18+,19-,20+,22-,23+,24-,25-,26-/m0/s1
SMILES (Click to copy)
O(C(C)=O)[C@H]1C[C@@H](O)[C@]2([C@@](C1)(CC[C@@]1([C@@]2(CC[C@]2([C@@]1(C[C@H](O)[C@@]2(C1C=CC(OC=1)=O)[H])O)C)[H])[H])O)C

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 445.42
Topological Polar Surface Area 137.43
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 4.20
Molar Refractivity 123.37

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Created at
18th Oct 2024
Updated at
18th Oct 2024