Structure Database (LMSD)
Common Name
Cacomalide B
Systematic Name
Synonyms
3D model of Cacomalide B
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
unclassified Cacospongia
(#2606258)
Demospongiae
(#6042)
Cacomalides A-G, Manoalide-Related Sesterterpenes With Anti-Inflammatory Activities From the Marine Sponge Cacosponges sp.,
Chem Biodivers, 2025
Chem Biodivers, 2025
Pubmed ID:
40114369
String Representations
InChiKey (Click to copy)
CTJWXVHXGPMEND-JEFKWUEFSA-N
InChi (Click to copy)
InChI=1S/C25H34O4/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-22-21-16-23(26)28-25(21)29-24(20)27-22/h8,10,12,14,16,22,24-25H,5-7,9,11,13,15H2,1-4H3/b18-10+,19-12+/t22-,24-,25+/m0/s1
SMILES (Click to copy)
C(=C(/C)\CC/C=C(\C)/C)/CC/C(/C)=C/CCC1[C@]2([H])O[C@@]3([H])OC(=O)C=C3[C@@]([H])(O2)CC=1
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
3
Aromatic Rings
Rotatable Bonds
9
Van der Waals Molecular Volume
423.30
Topological Polar Surface Area
50.97
Hydrogen Bond Donors
Hydrogen Bond Acceptors
4
logP
6.93
Molar Refractivity
116.59
Admin
Created at
2nd May 2025
Updated at
2nd May 2025