Structure Database (LMSD)

Common Name
Commikuanoid C
Systematic Name
21β-methoxy-21,23β-epoxy-cycloart-1,24-diene-3-one
Synonyms
LM ID
LMST01100052
Formula
C31H46O3
Exact Mass
Calculate m/z
466.344695
Sum Composition
ST 31:5;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Commiphora kua (#246356)
Magnoliopsida (#3398)
Commikuanoids A-C: New cycloartane triterpenoids with exploration of carbonic anhydrase-II inhibition from the resins of Commiphora kua by in vitro and in silico molecular docking.,
Fitoterapia, 2022
Pubmed ID: 35026306

String Representations

InChiKey (Click to copy)
IYMDGDMQHUIHPB-ZCHHPBTHSA-N
InChi (Click to copy)
InChI=1S/C31H46O3/c1-19(2)16-20-17-21(26(33-7)34-20)22-10-12-29(6)24-9-8-23-27(3,4)25(32)11-13-30(23)18-31(24,30)15-14-28(22,29)5/h11,13,16,20-24,26H,8-10,12,14-15,17-18H2,1-7H3/t20-,21-,22-,23+,24+,26+,28-,29+,30-,31+/m1/s1
SMILES (Click to copy)
C1=CC(=O)C(C)(C)[C@]2([H])CC[C@@]3([H])[C@]4(C)CC[C@]([H])([C@@]5([H])C[C@@]([H])(/C=C(\C)/C)O[C@@H]5OC)[C@@]4(C)CC[C@@]43C[C@]124

Other Databases

PubChem CID
171119938

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 6
Aromatic Rings
Rotatable Bonds 3
Van der Waals Molecular Volume 489.15
Topological Polar Surface Area 37.60
Hydrogen Bond Donors
Hydrogen Bond Acceptors 3
logP 7.69
Molar Refractivity 136.03

Admin

Created at
25th Jan 2022
Updated at
25th Jan 2022