Structure Database (LMSD)
Common Name
Tubocapsanolide A
Systematic Name
5β,6β:16α,17α-diepoxy-4β-hydroxy-1-oxo-witha-2,24-dienolide
Synonyms
LM ID
LMST01160084
Formula
Exact Mass
Calculate m/z
468.251191
Sum Composition
Status
Curated
3D model of Tubocapsanolide A
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
Tubocapsicum anomalum
(#180580)
Magnoliopsida
(#3398)
Cytotoxic withanolides from Tubocapsicum anomalum.,
J Nat Prod, 2007
J Nat Prod, 2007
Pubmed ID:
17417907
DOI:
10.1021/np0605541
String Representations
InChiKey (Click to copy)
RQGXOMVMGPVOQK-KAUDDYPASA-N
InChi (Click to copy)
InChI=1S/C28H36O6/c1-13-10-19(32-24(31)14(13)2)15(3)27-23(33-27)12-18-16-11-22-28(34-22)21(30)7-6-20(29)26(28,5)17(16)8-9-25(18,27)4/h6-7,15-19,21-23,30H,8-12H2,1-5H3/t15-,16-,17+,18+,19-,21+,22-,23-,25+,26+,27-,28-/m1/s1
SMILES (Click to copy)
C1C(=O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]5(O[C@@H]5C[C@@]4([H])[C@]3([H])C[C@H]3O[C@@]23[C@@H](O)C=1)[C@@H]([C@]1([H])OC(=O)C(C)=C(C)C1)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
7
Aromatic Rings
Rotatable Bonds
2
Van der Waals Molecular Volume
448.62
Topological Polar Surface Area
90.73
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
5.23
Molar Refractivity
125.62
Admin
Created at
6th Dec 2023
Updated at
6th Dec 2023