Structure Database (LMSD)

Systematic Name
(25S)-26-O-[(3S)-3-hydroxy-3-methylglutaryl]-22,25-epoxy-furost-5-en-3β-yl O-α-L-rhamnopyranosyl-(1-2)-β-D-glucopyranoside
Synonyms
LM ID
LMST01090009
Status
Active
Exact Mass
Calculate m/z
868.445655
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
YAHICFWOCVHXQX-IZQVSBHVSA-N
InChi (Click to copy)
InChI=1S/C44H68O17/c1-21-32(49)34(51)36(53)38(56-21)59-37-35(52)33(50)29(19-45)58-39(37)57-23-8-10-42(4)22(14-23)6-7-24-25(42)9-11-43(5)26(24)15-28-27(43)16-44(60-28)13-12-41(3,61-44)20-55-31(48)18-40(2,54)17-30(46)47/h6,21,23-29,32-39,45,49-54H,7-20H2,1-5H3,(H,46,47)/t21-,23-,24+,25-,26-,27-,28-,29+,32-,33+,34+,35-,36+,37+,38-,39+,40-,41-,42-,43-,44-/m0/s1
SMILES (Click to copy)
C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)CC2=CC[C@]3([H])[C@@]([H])([C@@]12C)CC[C@@]1([C@@]2([H])C[C@]4(O[C@@](COC(=O)C[C@@](C)(O)CC(=O)O)(C)CC4)O[C@@]2([H])C[C@@]31[H])C

References

Reference
Three novel furospirostanol glycosides and a steroidal alkaloid glycoside from the bulbs of Fritillaria camtschatcensis (L.) Ker Gawl., and their cytotoxicity
Nat Prod Res 2021
DOI: 10.1080/14786419.2021.1897590
PMID: 33715543

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Fritillaria camschatcensis (#61236)
Magnoliopsida (#3398)
Three novel furospirostanol glycosides and a steroidal alkaloid glycoside from the bulbs of Fritillaria camtschatcensis (L.) Ker Gawl., and their cytotoxicity,
Nat Prod Res, 2021
Pubmed ID: 33715543

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 8
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 812.39
Topological Polar Surface Area 268.87
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 17
logP 6.29
Molar Refractivity 218.50

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Created at
16th Mar 2021
Updated at
16th Mar 2021