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)-O-[β-D-glucopyranosyl-(1-4)]-β-D-glucopyranoside
Synonyms
LM ID
LMST01090007
Status
Active
Exact Mass
Calculate m/z
1030.49848
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
XNAWKIDGMHWXEJ-HWYHBKQGSA-N
InChi (Click to copy)
InChI=1S/C50H78O22/c1-22-34(56)36(58)38(60)43(65-22)70-42-40(62)41(69-44-39(61)37(59)35(57)30(19-51)67-44)31(20-52)68-45(42)66-24-8-10-48(4)23(14-24)6-7-25-26(48)9-11-49(5)27(25)15-29-28(49)16-50(71-29)13-12-47(3,72-50)21-64-33(55)18-46(2,63)17-32(53)54/h6,22,24-31,34-45,51-52,56-63H,7-21H2,1-5H3,(H,53,54)/t22-,24-,25+,26-,27-,28-,29-,30+,31+,34-,35+,36+,37-,38+,39+,40-,41+,42+,43-,44-,45+,46-,47-,48-,49-,50-/m0/s1
SMILES (Click to copy)
C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[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 72
Rings 9
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 947.78
Topological Polar Surface Area 350.09
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 22
logP 5.83
Molar Refractivity 254.18

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Created at
15th Mar 2021
Updated at
16th Mar 2021