Structure Database (LMSD)

Common Name
Niuxixinsterone D
Systematic Name
(20R,22R,24,25)-20-O,22-O-(5'-hydroxymethyl)-furfurylidene-2β,3β,14α,26-tetrahydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01031348
Formula
C34H50O9
Exact Mass
Calculate m/z
602.345485
Sum Composition
ST 34:6;O9
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Achyranthes bidentata (#384659)
Magnoliopsida (#3398)
A new phytoecdysteroid from the roots of Achyranthes bidentata Bl.,
Nat Prod Res, 2017
Pubmed ID: 28033715

String Representations

InChiKey (Click to copy)
AHEIFNCFHLJJMG-ILWKHNQWSA-N
InChi (Click to copy)
InChI=1S/C34H50O9/c1-18(19(2)16-35)12-29-33(5,43-30(42-29)27-7-6-20(17-36)41-27)28-9-11-34(40)22-13-24(37)23-14-25(38)26(39)15-31(23,3)21(22)8-10-32(28,34)4/h6-7,13,18-19,21,23,25-26,28-30,35-36,38-40H,8-12,14-17H2,1-5H3/t18?,19?,21-,23-,25+,26-,28-,29+,30+,31+,32+,33+,34+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@]4(O)CC[C@]([H])([C@]5(O[C@H](C6OC(CO)=CC=6)O[C@@H]5CC(C)C(C)CO)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID
171117820

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 6
Aromatic Rings 1
Rotatable Bonds 7
Van der Waals Molecular Volume 580.25
Topological Polar Surface Area 153.96
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 5.52
Molar Refractivity 159.25

Admin

Created at
15th Dec 2023
Updated at
15th Dec 2023