73622-22-7
AlkaPlorer ID: AK062805
Synonym: '', '87099-50-1', 'Fistularin 3', 'Fistularin-3'
IUPAC Name: (5S,6R)-7,9-dibromo-N-[(2R)-3-[2,6-dibromo-4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Structure
SMILES: COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCC(O)C1=CC(Br)=C(OC[C@H](O)CNC(=O)C3=NO[C@]4(C=C(Br)C(OC)=C(Br)[C@@H]4O)C3)C(Br)=C1)=NO2
InChI: InChI=1S/C31H30Br6N4O11/c1-48-24-16(34)5-30(26(44)21(24)36)7-18(40-51-30)28(46)38-9-13(42)11-50-23-14(32)3-12(4-15(23)33)20(43)10-39-29(47)19-8-31(52-41-19)6-17(35)25(49-2)22(37)27(31)45/h3-6,13,20,26-27,42-45H,7-11H2,1-2H3,(H,38,46)(H,39,47)/t13-,20?,26+,27+,30-,31-/m1/s1
InChIKey: TURTULDFIIAPTC-LWQYBKJXSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pseudoceratina verrucosa | Pseudoceratina | Pseudoceratinidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1114.022
TPSA？: 209.99
MolLogP？: 4.059700000000002
Number of H-Donors: 6
Number of H-Acceptors: 13
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HeLa | Inhibition | 46.0 | % | 10.1021/np300648d |
| Homo sapiens | NFF | Inhibition | 48.0 | % | 10.1021/np300648d |
| Homo sapiens | PC-3 | Inhibition | 60.0 | % | 10.1021/np300648d |