Structure Database (LMSD)
Common Name
Spectasterone B
Systematic Name
6-oxo-2β,3β,14α,20R,22R-pentahydroxy-stigmast-7-en-26,23S-lactone
Synonyms
LM ID
LMST01040301
Formula
Exact Mass
Calculate m/z
536.298535
Sum Composition
Status
Curated
3D model of Spectasterone B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Ajuga spectabilis
(#1586319)
Magnoliopsida
(#3398)
Ecdysteroids from the Korean Endemic Species Ajuga spectabilis with Activities against Glucocorticoid Receptors and 11β-Hydroxysteroid Dehydrogenase Type 1.,
ACS Omega, 2023
ACS Omega, 2023
Pubmed ID:
37521666
String Representations
InChiKey (Click to copy)
NNAWZGZEABAUHJ-WOBRLKPYSA-N
InChi (Click to copy)
InChI=1S/C29H44O9/c1-6-15-14(2)24(34)38-22(15)23(33)27(5,35)20-8-10-28(36)17-11-21(32)29(37)13-19(31)18(30)12-26(29,4)16(17)7-9-25(20,28)3/h11,14-16,18-20,22-23,30-31,33,35-37H,6-10,12-13H2,1-5H3/t14-,15-,16-,18-,19+,20-,22-,23+,25+,26+,27+,28+,29+/m0/s1
SMILES (Click to copy)
C12=CC([C@]3(O)C[C@@H](O)[C@@H](O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@@]1([C@](O)(C)[C@H](O)[C@H]1OC(=O)[C@@H](C)[C@@H]1CC)[H])=O
Calculated Physicochemical Properties
Heavy Atoms
38
Rings
5
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
519.65
Topological Polar Surface Area
166.82
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
9
logP
3.01
Molar Refractivity
138.94
Admin
Created at
7th Mar 2024
Updated at
15th Mar 2024