Structure Database (LMSD)
Common Name
Welwitschianic acid
Systematic Name
13R-carbomethoxy-12-oxocassa-19β-oic acid
Synonyms
3D model of Welwitschianic acid
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
Level 4 Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Moullava welwitschiana
(#1387604)
Magnoliopsida
(#3398)
Antifeedant and ovicidal activities of a new cassane and other compounds from Caesalpinia welwitschiana Oliv. and Caesalpinia bonduc L. against Tuta absoluta (Lepidoptera: Gelechiidae).,
Nat Prod Res, 2020
Nat Prod Res, 2020
Pubmed ID:
32985266
String Representations
InChiKey (Click to copy)
FHWUOEIJRSLHQQ-CEUQDAQDSA-N
InChi (Click to copy)
InChI=1S/C21H32O5/c1-12-13-6-7-17-20(2,8-5-9-21(17,3)19(24)25)15(13)11-16(22)14(12)10-18(23)26-4/h12-15,17H,5-11H2,1-4H3,(H,24,25)/t12-,13-,14+,15-,17+,20+,21-/m0/s1
SMILES (Click to copy)
C1CC[C@](C)(C(O)=O)[C@]2([H])CC[C@@]3([H])[C@H](C)[C@@H](CC(OC)=O)C(=O)C[C@]3([H])[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
3
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
370.81
Topological Polar Surface Area
80.67
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
5
logP
3.70
Molar Refractivity
96.32
Admin
Created at
30th Sep 2020
Updated at
1st Oct 2020