Structure Database (LMSD)

O H H H OH HO
Common Name
Combretanone F
Systematic Name
7β,23-dihydroxy-24-methyl-9β,19-cyclolanost-25-en-3-one
Synonyms
LM ID
LMST01100062
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)
QUPJGITVAPYCDP-XFMQLQBYSA-N
InChi (Click to copy)
InChI=1S/C31H50O3/c1-18(2)20(4)22(32)15-19(3)21-9-11-29(8)26-23(33)16-24-27(5,6)25(34)10-12-30(24)17-31(26,30)14-13-28(21,29)7/h19-24,26,32-33H,1,9-17H2,2-8H3/t19-,20?,21-,22?,23+,24+,26+,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)CC(O)C(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
70000
PubChem CID
51041313

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 7.14
Molar Refractivity 138.07

Admin

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