Structure Database (LMSD)

Common Name
Cyathsterone C
Systematic Name
(20R,22R,24R,25R)-2β,3β,14α,26-hexahydroxy-6-oxo-ergost-7-ene
Synonyms
  • (22R,24S,25R)-22,26-dihydroxy-24,25-dimethylcyasterone
LM ID
LMST01031236
Formula
C28H46O7
Exact Mass
Calculate m/z
494.324355
Sum Composition
ST 28:2;O7
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
Cyathula officinalis (#384660)
Magnoliopsida (#3398)
Undescribed ecdysteroids and phenolic glycosides from the roots of Cyathula officinalis Kuan and their anti-inflammatory activity in LPS-induced RAW 264.7 macrophages in vitro,
Phytochemistry, 2022

String Representations

InChiKey (Click to copy)
ZJISPMMPECVLMY-NDXKLICNSA-N
InChi (Click to copy)
InChI=1S/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15-,16-,17-,19-,21+,22-,23-,24+,25+,26+,27+,28+/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@@](C)(O)[C@H](O)C[C@H](C)[C@@H](C)CO)[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID
171119986

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 499.77
Topological Polar Surface Area 138.45
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 7
logP 3.67
Molar Refractivity 134.15

Admin

Created at
24th Jan 2022
Updated at
24th Jan 2022