Structure Database (LMSD)

Systematic Name
14β,16β,19-trihydroxy-3β-[(α-l-rhamnopyranosyl)oxy]-bufa-20,22-dienolide
Synonyms
LM ID
LMST01130082
Formula
C30H44O10
Exact Mass
Calculate m/z
564.29345
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)
PYKOSSFDLJEKRW-UPORMLRHSA-N
InChi (Click to copy)
InChI=1S/C30H44O10/c1-15-24(34)25(35)26(36)27(39-15)40-18-7-10-29(14-31)17(11-18)4-5-20-19(29)8-9-28(2)23(21(32)12-30(20,28)37)16-3-6-22(33)38-13-16/h3,6,13,15,17-21,23-27,31-32,34-37H,4-5,7-12,14H2,1-2H3/t15-,17+,18-,19-,20+,21-,23-,24-,25+,26+,27-,28+,29+,30-/m0/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O1)[C@H]1CC[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])[H])CO

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 6
Aromatic Rings 1
Rotatable Bonds 4
Van der Waals Molecular Volume 522.48
Topological Polar Surface Area 172.12
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 4.51
Molar Refractivity 145.63

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