Molecule

Agelasidine C; (+)-form, 2-Oxo

AlkaPlorer ID: AK283524

Synonym: 2-Oxoagelasidine C

IUPAC Name: 2-[2-[3,7-dimethyl-9-(1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl)nona-2,6-dienyl]sulfonylethyl]guanidine

Structure

SMILES: CC(=CCS(=O)(=O)CCNC(=N)N)CCC=C(C)CCC1(C)C(C)=CC(=O)CC1C

InChI: InChI=1S/C23H39N3O3S/c1-17(9-11-23(5)19(3)15-21(27)16-20(23)4)7-6-8-18(2)10-13-30(28,29)14-12-26-22(24)25/h7,10,15,20H,6,8-9,11-14,16H2,1-5H3,(H4,24,25,26)

InChIKey: QNPYTWXYLSNONB-UHFFFAOYSA-N

Reference

Simultaneous detection of 22 toxic plant alkaloids (aconitum alkaloids, solanaceous tropane alkaloids, sophora alkaloids, strychnos alkaloids and colchicine) in human urine and herbal samples using liquid chromatography–tandem mass spectrometry

Species‐Metabolite Relation Database<scp>KNAp</scp><scp>SAc</scp><scp>K</scp>and Its Multifaceted Retrieval System,<scp>KNAp</scp><scp>SAc</scp><scp>K</scp>Family

Giftpflanzen – Pflanzengifte. Vorkommen, Wirkung, Therapie. Von L. Roth, M. Daunderer und K. Kormann. 1000 Seiten, 401 farbige Abb., Ecomed Verlagsges., Landsberg 1984. DM 125,–

PubChem CID: 76526405

COCONUT: CNP0221593.2

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Agelas mauritiana	Agelas	Agelasidae	Agelasida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 437.6500000000003

TPSA？: 113.11

MolLogP？: 3.8987700000000025

Number of H-Donors: 3

Number of H-Acceptors: 4

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi