Molecule

neopetroside A

AlkaPlorer ID: AK002253

Synonym: None

IUPAC Name: 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylate

Structure

SMILES: C1=CC(=C[N+](=C1)[C@@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)C3=CC=C(C=C3)O)O)O)C(=O)[O-]

InChI: InChI=1S/C18H17NO8/c20-12-5-3-10(4-6-12)18(25)26-9-13-14(21)15(22)16(27-13)19-7-1-2-11(8-19)17(23)24/h1-8,13-16,21-22H,9H2,(H-,20,23,24,25)/t13-,14-,15-,16+/m1/s1

InChIKey: LENHVODFBAESBM-FPCVCCKLSA-N

Reference

Marine alkaloids as the chemical marker for the prey–predator relationship of the sponge Xestospongia sp. and the nudibranch Jorunna funebris

PubChem CID: 122180214

data_source: manually

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Xestospongia sp.	Xestospongia	Petrosiidae	Haplosclerida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 375.333

TPSA？: 140.23000000000002

MolLogP？: -1.4805999999999993

Number of H-Donors: 3

Number of H-Acceptors: 8

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Mus musculus	C2C12	Activity	None	None	10.1021/acs.jnatprod.5b00256