Structure Database (LMSD)

O H H H OH OH
Common Name
Combretanone E
Systematic Name
7β,24-dihydroxy-24-methyl-9β,19-cyclolanost-25-en-3-one
Synonyms
LM ID
LMST01100061
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)
DYFQGNVJYMAFHT-XPZPHRGNSA-N
InChi (Click to copy)
InChI=1S/C31H50O3/c1-19(2)29(8,34)13-9-20(3)21-10-12-28(7)25-22(32)17-23-26(4,5)24(33)11-14-30(23)18-31(25,30)16-15-27(21,28)6/h20-23,25,32,34H,1,9-18H2,2-8H3/t20-,21-,22+,23+,25+,27-,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)CCC(O)(C)C(=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
69999
PubChem CID
51041312

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 504.15
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.28
Molar Refractivity 138.14

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