XESTOSPONGIN C

CAS No.: 88903-69-9

Molecular Weight：446.72

Modify Date.: 2022-11-25 21:20

1. Names and Identifiers

1.1 Name: XESTOSPONGIN C
1.2 Synonyms: (-)-Araguspongin E (-)-Araguspongine E (-)-Xestospongin C (1R,4aR,11R,12aS,13S,16aS,23R,24aS)-Eicosahydro-5H,17H-1,23:11,13-diethano-2H,14H-[1,11]dioxacycloeicosino[2,3-b:12,13-b']dipyridine (1R,4aR,11R,12aS,13S,16aS,23R,24aS)-Eicosahydro-5H,17H-1,23:11,13-diethano-2H,14H-[1,11]dioxacycloeicosino[2,3-b:12,13-b′]dipyridine [1R-(1R*,4AR*,11R*,12AS*,13S*,16AS*,23R*,24AS*)]-EICOSAHYDRO-5H,17H-1,23:11,13-DIETHANO-2H,14H-[1,11]DIOXACYCLOEICOSINO[2,3-B:12,13-B']DIPYRIDINE 5H,17H-1,23:11,13-Diethano-2H,14H-[1,11]dioxacycloeicosino[2,3-b:12,13-b']dipyridine, eicosahydro-, (1R,4aR,11R,12aS,13S,16aS,23R,24aS)- 5H,17H-1,23:11,13-Diethano-2H,14H-[1,11]dioxacycloeicosino[2,3-b:12,13-b′]dipyridine, eicosahydro-, (1R,4aR,11R,12aS,13S,16aS,23R,24aS)- 5H,17H-1,23:11,13-Diethano-2H,14H-[1,11]dioxacycloeicosino[2,3-b:12,13-b′]dipyridine, eicosahydro-, [1R-(1R*,4aR*,11R*,12aS*,13S*,16aS*,23R*,24aS*)]- Araguspongin E Araguspongine E ARGUSPONGINE E PQYOPBRFUUEHRC-HCKQMYSWSA-N XESTOSPONGIN Xestospongine C

1.6 Inchi: InChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2

2. Properties

3. Use and Manufacturing

3.1 Definition: ChEBI: An organic heteropentacyclic compound that is isolated from the marine sponge Xestospongia exigua. XESTOSPONGIN CSupplier

4. Safety and Handling

5. MSDS

no data available

no data available

6. NMR Spectrum

7. Other Information

7.0 Definition: ChEBI: An organic heteropentacyclic compound that is isolated from the marine sponge Xestospongia exigua.

7.1 Uses: Xestospongin C is a marine natural product which was first isolated from Pacific basin sponges, and noted to have vasodilatory properties. Xestospongin C antagonizes the calcium-releasing action of inositol-1,4,5-trisphosphate (IP3) at the receptor level. Inositol phosphates are important signal transduction messengers acting via IP3 receptors to promote the mobilization of Ca2+ from intracellular stores. Xestospongin C blocks the increase in intracellular calcium in vascular smooth muscle cells completely at a concentration of 25 μM. Xestospongin C also inhibits the sarcoplasmic reticulum Ca2+ ATPase pump at concentrations of 700 nM.

8. Computational chemical data

Molecular Weight: 446.72g/mol
Molecular Formula: C₂₈H₅₀N₂O₂
Compound Is Canonicalized: True
XLogP3-AA: 7.4
Exact Mass: 446.38722884
Monoisotopic Mass: 446.38722884
Complexity: 510
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 24.9
Heavy Atom Count: 32
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 6
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB7MAAAAAAAAAAAAAAAAAAAAAAAAAAsWLFgAAAAAAAAAAAAHgAAAAAADRThgAYAAAMABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAIAgAAOAAAGAACAAAGQ0OIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==