Structure Database (LMSD)

Common Name
thevetin B
Systematic Name
3β-[β-D-glucopyranosyl-(1-6)-β-D-glucopyranosyl-(1-4)-6-deoxy-3-O-methyl-α-L-glucopyranosyloxy]-14-hydroxy-5β-card-20(22)-enolide
Synonyms
  • Thevetin B
LM ID
LMST01120011
Formula
C42H66O18
Exact Mass
Calculate m/z
858.42492
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cardanolides and derivatives [ST0112]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Thevetia neriifolia (#930818)
Magnoliopsida (#3398)
Determination of thevetin B in serum by fluorescence polarization immunoassay.,
J Pharm Biomed Anal, 1992
Pubmed ID: 1420463

String Representations

InChiKey (Click to copy)
GZVMBXDQUQRICT-RCGIHWJFSA-N
InChi (Click to copy)
InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])CC[C@]2(C)[C@@]([H])(C4COC(=O)C=4)CC[C@]32O)C[C@@H](O[C@H]2[C@@H](O)[C@H](OC)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)C1

Other Databases

KEGG ID
C08856
CHEBI ID
27511
PubChem CID
441850

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 8
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 789.22
Topological Polar Surface Area 281.26
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 4.48
Molar Refractivity 213.18

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Created at
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Updated at
2nd Aug 2024