None
AlkaPlorer ID: AK324725
Synonym: None
IUPAC Name: 2-[(4-butanoyl-1,3,8-trihydroxy-6-methoxy-9,10-dioxoanthracen-2-yl)methylamino]ethanesulfonic acid
Structure
SMILES: CCCC(=O)C1=C2C(=O)C3=C(C(=O)C2=C(O)C(CNCCS(=O)(=O)O)=C1O)C(O)=CC(OC)=C3
InChI: InChI=1S/C22H23NO10S/c1-3-4-13(24)16-17-18(21(28)12(20(16)27)9-23-5-6-34(30,31)32)22(29)15-11(19(17)26)7-10(33-2)8-14(15)25/h7-8,23,25,27-28H,3-6,9H2,1-2H3,(H,30,31,32)
InChIKey: LZUXGDJQDZOUCI-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Comatula rotalaria | Comatula | Comatulidae | Comatulida | Crinoidea | Echinodermata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 493.4900000000002
TPSA？: 187.53
MolLogP？: 1.5476
Number of H-Donors: 5
Number of H-Acceptors: 10
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | 100000.0 | nM | 10.1021/acs.jnatprod.0c00267 |