(+)-discorhabdin X
AlkaPlorer ID: AK319532
Synonym: None
IUPAC Name: (1R,14S,16S,18R,19S)-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-pentaene-11,16,18-triol
Structure
SMILES: O=C1C2=C3C4=[N+](CCC5=CNC1=C45)[C@H]1C[C@@]34C[C@@H](N2)S[C@@]4(O)C[C@H]1O
InChI: InChI=1S/C18H17N3O3S/c22-9-4-18(24)17-3-8(9)21-2-1-7-6-19-13-11(7)15(21)12(17)14(16(13)23)20-10(5-17)25-18/h6,8-10,22,24H,1-5H2,(H,19,20,23)/p+1/t8-,9+,10-,17+,18-/m0/s1
InChIKey: OVIZTEVQLAFQBQ-FJABACCUSA-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: 356.4270000000001
TPSA？: 88.36
MolLogP？: 0.1008999999999994
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 | None | None | 10.1021/np8007667 |
| Homo sapiens | HT-29 | IC50 | None | None | 10.1021/np8007667 |
| Homo sapiens | MDA-MB-231 | IC50 | None | None | 10.1021/np8007667 |