Structure Database (LMSD)
Common Name
Insignin A
Systematic Name
15R,16-epoxy-3β,14β,16β-trihydroxy-15,16-secopregn-5-ene-20-one
Synonyms
LM ID
LMST02030222
Formula
Exact Mass
Calculate m/z
364.224975
Sum Composition
Status
Active
3D model of Insignin 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)
XSCQMBRUSKHLQE-SZELBSGTSA-N
InChi (Click to copy)
InChI=1S/C21H32O5/c1-12(22)17-11-26-18(24)21(25)16-5-4-13-10-14(23)6-8-19(13,2)15(16)7-9-20(17,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15-,16+,17-,18+,19-,20+,21+/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)C(=CC[C@]3([H])[C@]2([H])CC[C@@]2(C)[C@]3(O)[C@H](O)OC[C@H]2C(C)=O)C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Vincetoxicum insigne
(#1165872)
Magnoliopsida
(#3398)
Insignin A, A Novel C21-Steroidal Aglycone from Biondia insignis
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
4
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
361.09
Topological Polar Surface Area
89.06
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
3.33
Molar Refractivity
98.09
Admin
Created at
-
Updated at
8th Mar 2021