Structure Database (LMSD)
Common Name
24,25-Dehydroprecyasterone
Systematic Name
2β,3β,14α,20R,27-pentahydroxy-27-methyl-witha-24-enolide
Synonyms
LM ID
LMST01160067
Formula
Exact Mass
Calculate m/z
518.28797
Sum Composition
Status
Active
3D model of 24,25-Dehydroprecyasterone
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)
MMGMZHFGVCRNFJ-GNAVUSTCSA-N
InChi (Click to copy)
InChI=1S/C29H42O8/c1-14-16(15(2)30)10-24(37-25(14)34)28(5,35)23-7-9-29(36)18-11-20(31)19-12-21(32)22(33)13-26(19,3)17(18)6-8-27(23,29)4/h11,15,17,19,21-24,30,32-33,35-36H,6-10,12-13H2,1-5H3/t15?,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@](O)(C)[C@H]2CC(C(C)O)=C(C)C(=O)O2)CC[C@]13O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Ajuga iva
(#2026104)
Magnoliopsida
(#3398)
10.1016/S0031-9422(00)97527-7,
Phytochemistry, 1992
Phytochemistry, 1992
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
5
Aromatic Rings
Rotatable Bonds
3
Van der Waals Molecular Volume
508.22
Topological Polar Surface Area
146.59
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
8
logP
3.67
Molar Refractivity
137.01
Admin
Created at
17th May 2023
Updated at
17th May 2023