Structure Database (LMSD)

Common Name
Trillfurostanoside D
Systematic Name
26-O-β-D-glucopyranosyl-(25R)-furosta-16,22-dione-3β,5α,6β,26-tetrahydroxy-3-O-α-l-rhamnopyranosyl-(1-4)-[α-l-rhamnopyranosyl-(1-2)]-β-D-glucopyranoside
Synonyms
  • 3-O-(Rhaa1-4(Rhaa1-2)Glcb)-(25R)-furosta-26,22-dione-3beta,5alpha,6beta,26-tetrol
LM ID
LMST01070022
Status
Active
Exact Mass
Calculate m/z
1080.53526
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
IWJRJSUHDOUYFJ-HCJOXWQFSA-N
InChi (Click to copy)
InChI=1S/C51H84O24/c1-19(18-68-45-39(63)38(62)35(59)29(16-52)72-45)7-8-27(54)20(2)32-28(55)14-26-24-13-31(56)51(67)15-23(9-12-50(51,6)25(24)10-11-49(26,32)5)71-48-44(75-47-41(65)37(61)34(58)22(4)70-47)42(66)43(30(17-53)73-48)74-46-40(64)36(60)33(57)21(3)69-46/h19-26,29-48,52-53,56-67H,7-18H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,29-,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50-,51+/m1/s1
SMILES (Click to copy)
[C@]12(C[C@@H](O)[C@@]3(O)C[C@@H](O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H]([C@@H](C(CC[C@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C)=O)C)C(=O)C[C@@]21[H])[H]

References

Reference
Furostanol Saponins from Trillium tschonoskii Promote the Expansion of Human Cord Blood Hematopoietic Stem and Progenitor Cells
J Nat Prod. 2020
DOI: 10.1021/acs.jnatprod.9b01268
PMID: 32870000

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Trillium tschonoskii (#82502)
Magnoliopsida (#3398)
Furostanol Saponins from Trillium tschonoskii Promote the Expansion of Human Cord Blood Hematopoietic Stem and Progenitor Cells.,
J Nat Prod, 2020
Pubmed ID: 32870000

Calculated Physicochemical Properties

Heavy Atoms 75
Rings 8
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 997.66
Topological Polar Surface Area 399.48
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 24
logP 3.68
Molar Refractivity 265.07

Admin

Created at
7th Sep 2020
Updated at
7th Sep 2020