Structure Database (LMSD)

O H H H OH O
Common Name
Combretanone G
Systematic Name
7β-hydroxy-25-methoxy-9β,19-cyclolanost-23E-en-3-one
Synonyms
LM ID
LMST01100063
Formula
C31H50O3
Exact Mass
Calculate m/z
470.375995
Sum Composition
ST 31:3;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cycloartanols and derivatives [ST0110]

String Representations

InChiKey (Click to copy)
PSQJXRKLAZZNHC-OLKLHFONSA-N
InChi (Click to copy)
InChI=1S/C31H50O3/c1-20(10-9-13-26(2,3)34-8)21-11-14-29(7)25-22(32)18-23-27(4,5)24(33)12-15-30(23)19-31(25,30)17-16-28(21,29)6/h9,13,20-23,25,32H,10-12,14-19H2,1-8H3/b13-9+/t20-,21-,22+,23+,25+,28-,29+,30-,31+/m1/s1
SMILES (Click to copy)
[C@@]123CC[C@]4(C)[C@]([H])(CC[C@@]4(C)[C@]1([H])[C@@H](O)C[C@@]1([H])C(C)(C)C(CC[C@]21C3)=O)[C@H](C)C/C=C/C(OC)(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Combretum (#99434)
Magnoliopsida (#3398)
Cycloartane triterpenes isolated from Combretum quadrangulare in a screening program for death-receptor expression enhancing activity.,
J Nat Prod, 2011
Pubmed ID: 21265555

Other Databases

CHEBI ID
70001
PubChem CID
51041526

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 504.15
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 7.55
Molar Refractivity 138.31

Admin

Created at
14th Mar 2022
Updated at
14th Mar 2022