Structure Database (LMSD)
Common Name
Commikuanoid A
Systematic Name
21β-methoxy-21,23α-epoxy-cycloart-1,24-diene-3-one
Synonyms
LM ID
LMST01100050
Formula
Exact Mass
Calculate m/z
466.344695
Sum Composition
Status
Active
3D model of Commikuanoid A
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
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
Fitoterapia, 2022
Pubmed ID:
35026306
String Representations
InChiKey (Click to copy)
IYMDGDMQHUIHPB-CBEKUQLRSA-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-/m0/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
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