Structure Database (LMSD)
Common Name
Turranin A
Systematic Name
3α,5β-dihydroxy-pregn-20-en-6-one
Synonyms
LM ID
LMST02030334
Formula
Exact Mass
Calculate m/z
332.235145
Sum Composition
Status
Active
3D model of Turranin A
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)
WVWYCSZBBCXDNM-JLYDJJJDSA-N
InChi (Click to copy)
InChI=1S/C21H32O3/c1-4-13-5-6-16-15-11-18(23)21(24)12-14(22)7-10-20(21,3)17(15)8-9-19(13,16)2/h4,13-17,22,24H,1,5-12H2,2-3H3/t13-,14+,15-,16-,17-,19+,20+,21+/m0/s1
SMILES (Click to copy)
C1C[C@@H](O)C[C@@]2(O)C(=O)C[C@@]3([H])[C@]4([H])CC[C@H](C=C)[C@@]4(C)CC[C@]3([H])[C@@]12C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Turraea pubescens
(#1382023)
Magnoliopsida
(#3398)
New steroids and sesquiterpene from Turraea pubescens.,
Fitoterapia, 2013
Fitoterapia, 2013
Pubmed ID:
23856090
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
4
Aromatic Rings
Rotatable Bonds
1
Van der Waals Molecular Volume
343.51
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
4.06
Molar Refractivity
94.29
Admin
Created at
9th May 2024
Updated at
9th May 2024