4,6-dihydroxy-13-oxo-9-thia-11,15,20-triazaheptacyclo[12.6.1.1³,¹?.0²,¹².0³,?.0?,²?.0¹?,²¹]docosa-1,7,11,14(21),16-pentaene-11,20-diium-15-ide
AlkaPlorer ID: AK319201
Synonym: None
IUPAC Name: (1R,14S,18R,19R,20R)-15-thia-9,13-diaza-4-azoniaheptacyclo[12.6.1.13,7.01,16.02,12.04,19.010,22]docosa-2(12),3,7(22),8,10,16-hexaene-11,18,20-triol
Structure
SMILES: O=C1C2=C3C4=[N+](CCC5=CNC1=C45)[C@@H]1[C@H](O)C=C4S[C@@H](C[C@@]43[C@H]1O)N2
InChI: InChI=1S/C18H15N3O3S/c22-7-3-8-18-4-9(25-8)20-13-11(18)15-10-6(5-19-12(10)16(13)23)1-2-21(15)14(7)17(18)24/h3,5,7,9,14,17,22,24H,1-2,4H2,(H,19,20,23)/p+1/t7-,9+,14-,17+,18-/m1/s1
InChIKey: ZNHXEXDFGYAQJK-UQWRBYCRSA-O
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Higginsia | Stelligeridae | Axinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
| None | Higginsia | Stelligeridae | Axinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 354.4110000000001
TPSA？: 88.36
MolLogP？: -0.1231000000000003
Number of H-Donors: 4
Number of H-Acceptors: 5
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 0.1 | ug.mL-1 | 10.1021/np8007667 |
| Homo sapiens | HT-29 | IC50 | 0.1 | ug.mL-1 | 10.1021/np8007667 |
| Homo sapiens | MDA-MB-231 | IC50 | 0.1 | ug.mL-1 | 10.1021/np8007667 |