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
Exact Mass
Calculate m/z
494.324355
Sum Composition
Status
Active
3D model of Cyathsterone C
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
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
Phytochemistry, 2022
Other Databases
PubChem CID
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