149415-76-9
AlkaPlorer ID: AK036941
Synonym: 'psammaplysin E'
IUPAC Name: (4R,5R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[(2-hydroxy-5-oxocyclopenta-1,3-dien-1-yl)methylideneamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
Structure
SMILES: COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOC1=C(Br)C=C(CCNC=C3C(=O)C=CC3=O)C=C1Br)[C@H]2O
InChI: InChI=1S/C27H25Br4N3O8/c1-39-23-18(30)11-27(41-13-19(23)31)25(37)22(34-42-27)26(38)33-6-2-8-40-24-16(28)9-14(10-17(24)29)5-7-32-12-15-20(35)3-4-21(15)36/h3-4,9-10,12-13,25,32,37H,2,5-8,11H2,1H3,(H,33,38)/t25-,27-/m1/s1
InChIKey: JGFXDUSJSHIVCW-XNMGPUDCSA-N
Reference
NPASS: NPC123140
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Suberea | Aplysinellidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 839.1260000000001
TPSA？: 144.77999999999997
MolLogP？: 4.173600000000003
Number of H-Donors: 3
Number of H-Acceptors: 10
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | ACHN | GI50 | 10300.0 | nM | 10.1021/np400448y |
| Homo sapiens | HCT-15 | GI50 | 7400.0 | nM | 10.1021/np400448y |
| Homo sapiens | MDA-MB-231 | GI50 | 3900.0 | nM | 10.1021/np400448y |
| Homo sapiens | NCI-H23 | GI50 | 7000.0 | nM | 10.1021/np400448y |
| Homo sapiens | NUGC-3 | GI50 | 4000.0 | nM | 10.1021/np400448y |
| Homo sapiens | PC-3 | GI50 | 3700.0 | nM | 10.1021/np400448y |