Structure Database (LMSD)
Common Name
22-oxodacryhainansterone
Systematic Name
2β,3β,14α,20R-tetrahydroxy-cholesta-7,9(11)-dien-6,22-dione
Synonyms
LM ID
LMST01010472
Formula
Exact Mass
Calculate m/z
460.28249
Sum Composition
Status
Active
3D model of 22-oxodacryhainansterone
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)
FGVSLGUJXWEAGT-GDQRBCJQSA-N
InChi (Click to copy)
InChI=1S/C27H40O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h8,12,15,18,20-22,29-30,32-33H,6-7,9-11,13-14H2,1-5H3/t18-,20+,21-,22-,24+,25+,26+,27+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3C(=CC[C@]4([C@@]3(O)CC[C@]4([H])[C@](O)(C)C(=O)CCC(C)C)C)[C@]21C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Cyanotis arachnoidea
(#1503182)
Magnoliopsida
(#3398)
A Commercial Extract of Cyanotis arachnoidea Roots as a Source of Unusual Ecdysteroid Derivatives with Insect Hormone Receptor Binding Activity.,
J Nat Prod, 2021
J Nat Prod, 2021
Pubmed ID:
34143640
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
468.40
Topological Polar Surface Area
115.06
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
4.01
Molar Refractivity
126.17
Admin
Created at
21st Jun 2021
Updated at
10th Jan 2024