Structure Database (LMSD)

Common Name
Hesperuside C
Systematic Name
7-O-(6-O-methyl-β-D-galactofuranosyl)-16-O-(3-O-methyl-β-D-galactopyranosyl)-24-methylene-cholest-8(14)-en-3α,6β,7β,16αtetrol
Synonyms
LM ID
LMST05050034
Status
Active
Exact Mass
Calculate m/z
798.47656
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
CCLAURIXRDODOX-IAOMLZBXSA-N
InChi (Click to copy)
InChI=1S/C42H70O14/c1-19(2)20(3)9-10-21(4)30-27(53-40-35(50)38(52-8)32(47)28(17-43)54-40)16-24-29-23(12-14-42(24,30)6)41(5)13-11-22(44)15-25(41)31(46)37(29)56-39-34(49)33(48)36(55-39)26(45)18-51-7/h19,21-23,25-28,30-40,43-50H,3,9-18H2,1-2,4-8H3/t21-,22-,23+,25-,26-,27-,28-,30+,31+,32+,33-,34-,35-,36+,37-,38+,39+,40-,41-,42+/m1/s1
SMILES (Click to copy)
C1C[C@@H](O)C[C@]2([H])[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H]([C@@H](COC)O)O3)C3=C4C[C@@H](O[C@H]5[C@H](O)[C@@H](OC)[C@@H](O)[C@@H](CO)O5)[C@H]([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Reference
Three New Cytotoxic Polyhydroxysteroidal Glycosides From Starfish Craspidaster Hesperus
Mar Drugs 2016
DOI: 10.3390/md14100189
PMID: 27775561

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Craspidaster hesperus (#1246603)
Asteroidea (#7588)
Three New Cytotoxic Polyhydroxysteroidal Glycosides from Starfish Craspidaster hesperus.,
Mar Drugs, 2016
Pubmed ID: 27775561

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 778.78
Topological Polar Surface Area 221.36
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 6.15
Molar Refractivity 210.81

Admin

Created at
6th Jul 2020
Updated at
6th Jul 2020