Structure Database (LMSD)

Common Name
Niuxixinsterone B
Systematic Name
(20R,22R)-20-O,22-O-(5'-hydroxy-methyl)-furfurylidene-2β,3β,25-trihydroxy-14β-methyl-18-nor-5β-cholesta-7,12-dien-6-one
Synonyms
LM ID
LMST01010608
Formula
C33H46O8
Exact Mass
Calculate m/z
570.31927
Sum Composition
ST 33:7;O8
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Achyranthes bidentata (#384659)
Magnoliopsida (#3398)
Three new phytoecdysteroids containing a furan ring from the roots of Achyranthes bidentata Bl.,
Molecules, 2011
Pubmed ID: 21769064

String Representations

InChiKey (Click to copy)
GXMDSNXEHBYBSF-ZGFJTEIESA-N
InChi (Click to copy)
InChI=1S/C33H46O8/c1-30(2,38)12-11-28-33(5,41-29(40-28)27-9-6-18(17-34)39-27)21-10-13-31(3)19(21)7-8-20-22(31)14-24(35)23-15-25(36)26(37)16-32(20,23)4/h6-7,9,14,20-21,23,25-26,28-29,34,36-38H,8,10-13,15-17H2,1-5H3/t20-,21-,23-,25+,26-,28+,29+,31-,32+,33+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@]4(C)CC[C@]([H])([C@]5(O[C@H](C6OC(CO)=CC=6)O[C@@H]5CCC(O)(C)C)C)C4=CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID
171117808

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 6
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 551.52
Topological Polar Surface Area 133.73
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 5.94
Molar Refractivity 152.78

Admin

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