139680-61-8
AlkaPlorer ID: AK047332
Synonym: None
IUPAC Name: 2-[2-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl]sulfonylethyl]guanidine
Structure
SMILES: CC1=CCC[C@H](C)[C@@]1(C)CC/C(C)=C/CC/C(=C/CS(=O)(=O)CCNC(=N)N)CO
InChI: InChI=1S/C23H41N3O3S/c1-18(11-13-23(4)19(2)8-6-9-20(23)3)7-5-10-21(17-27)12-15-30(28,29)16-14-26-22(24)25/h7-8,12,20,27H,5-6,9-11,13-17H2,1-4H3,(H4,24,25,26)/b18-7+,21-12-/t20-,23-/m0/s1
InChIKey: ZWSGURSNDHDWDQ-NOYHVFFISA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Agelas clathrodes | Agelas | Agelasidae | Agelasida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 439.66600000000017
TPSA？: 116.27
MolLogP？: 3.692170000000001
Number of H-Donors: 4
Number of H-Acceptors: 4
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Escherichia coli | Escherichia coli | Activity | nan | None | 10.1021/np50081a019 |
| Hafnia alvei | Hafnia alvei | Activity | nan | None | 10.1021/np50081a019 |
| Klebsiella pneumoniae | Klebsiella pneumoniae | Activity | nan | None | 10.1021/np50081a019 |
| Proteus vulgaris | Proteus vulgaris | Activity | nan | None | 10.1021/np50081a019 |
| Staphylococcus aureus | Staphylococcus aureus | Activity | nan | None | 10.1021/np50081a019 |
| None | ADMET | ED50 | 2.21 | ug ml-1 | 10.1021/np50081a019 |