(1R,5S,6R,7R,9S,11S,12S,13S,14S)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-5,9,12,13,14-pentol
AlkaPlorer ID: AK324369
Synonym: None
IUPAC Name: (1R,5R,6R,7R,9S,11S,12R,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol
Structure
SMILES: N=C1N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO
InChI: InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3+,4-,5+,6-,7+,9+,10-,11+/m1/s1
InChIKey: CFMYXEVWODSLAX-QYIGHCJRSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 319.2700000000001
TPSA？: 187.75
MolLogP？: -5.310129999999995
Number of H-Donors: 9
Number of H-Acceptors: 9
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Sodium channel protein type IX alpha subunit | IC50 | 18.6 | nM | 10.1016/j.bmcl.2018.08.007 |
| Mus musculus | Mus musculus | LD50 | 0.3 | mg.kg-1 | 10.1016/j.bmcl.2018.08.007 |
| Rattus norvegicus | Serotonin 2a (5-HT2a) receptor | Inhibition | nan | % | 10.1016/j.bmc.2017.09.018 |
| None | Unchecked | EC50 | 110.0 | nM | 10.1021/acs.jnatprod.9b00178 |
| None | Unchecked | Inhibition | nan | % | 10.1021/acs.jnatprod.9b00178 |