Structure Database (LMSD)
Common Name
Episceptrumgenin
Systematic Name
Spirosta-5,25(27)-dien-3α-ol
Synonyms
LM ID
LMST01080050
Formula
Exact Mass
Calculate m/z
412.297745
Sum Composition
Status
Curated
3D model of Episceptrumgenin
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
Gynura japonica
(#1604314)
Magnoliopsida
(#3398)
Steroid saponins,
Phytochemistry, 1982
Phytochemistry, 1982
String Representations
InChiKey (Click to copy)
IGBSLGDQPHOZBX-OOCAKNLUSA-N
InChi (Click to copy)
InChI=1S/C27H40O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,17,19-24,28H,1,6-15H2,2-4H3/t17-,19+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
SMILES (Click to copy)
C1[C@@H](O)CC2[C@@](C)([C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])CC=2)CCC(=C)CO6)C)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
6
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
422.59
Topological Polar Surface Area
42.83
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
6.78
Molar Refractivity
119.70
Admin
Created at
-
Updated at
7th Apr 2022