Discorhabdin A; (+)-form, 3R-Alcohol
AlkaPlorer ID: AK296850
Synonym: 3-Dihydrodiscorhabdin A
IUPAC Name: 19-bromo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7(22),8,10,19-hexaene-11,18-diol
Structure
SMILES: O=C1C2=C(C3=NCCC4=CNC1=C34)C13C=C(Br)C(O)CC1SC(C3)N2
InChI: InChI=1S/C18H16BrN3O2S/c19-8-4-18-5-11(25-10(18)3-9(8)23)22-16-13(18)14-12-7(1-2-20-14)6-21-15(12)17(16)24/h4,6,9-11,21-23H,1-3,5H2
InChIKey: YVUJBORJTOZQQY-UHFFFAOYSA-N
Reference
COCONUT: CNP0257630.2
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: 418.3160000000001
TPSA？: 77.48
MolLogP？: 2.2749
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|