Araplysillin I N20-sulfamate
AlkaPlorer ID: AK028132
Synonym: '(+)-Araplysillin I N20-sulfamate', 'araplysillin N9-sulfamate'
IUPAC Name: 2-[3,5-dibromo-4-[3-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]ethylsulfamic acid
Structure
SMILES: COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCOC1=C(Br)C=C(CCNS(=O)(=O)O)C=C1Br)=NO2
InChI: InChI=1S/C21H23Br4N3O8S/c1-34-18-14(24)9-21(19(29)16(18)25)10-15(28-36-21)20(30)26-4-2-6-35-17-12(22)7-11(8-13(17)23)3-5-27-37(31,32)33/h7-9,19,27,29H,2-6,10H2,1H3,(H,26,30)(H,31,32,33)/t19-,21+/m0/s1
InChIKey: VCMZCGIYWCZUJH-PZJWPPBQSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ianthella flabelliformis | Ianthella | Ianthellidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 797.1110000000001
TPSA？: 155.78
MolLogP？: 3.4529000000000014
Number of H-Donors: 4
Number of H-Acceptors: 8
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Adenosine A1 receptor | Inhibition | 61.0 | % | 10.1016/j.ejmech.2014.02.063 |
| Homo sapiens | HeLa | EC50 | 60000.0 | nM | 10.1016/j.ejmech.2014.02.063 |