Erythrazole B
AlkaPlorer ID: AK327692
Synonym: None
IUPAC Name: (3Z,8E,12E,16E)-18-[2-(carboxymethylcarbamoyl)-6-hydroxy-5-methoxy-1,3-benzothiazol-7-yl]-4,8,12,16-tetramethyloctadeca-3,8,12,16-tetraenoic acid
Structure
SMILES: COC1=CC2=C(SC(C(=O)NCC(=O)O)=N2)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC/C(C)=C\CC(=O)O)=C1O
InChI: InChI=1S/C33H44N2O7S/c1-21(9-6-10-22(2)12-8-14-24(4)16-18-28(36)37)11-7-13-23(3)15-17-25-30(40)27(42-5)19-26-31(25)43-33(35-26)32(41)34-20-29(38)39/h10-11,15-16,19,40H,6-9,12-14,17-18,20H2,1-5H3,(H,34,41)(H,36,37)(H,38,39)/b21-11+,22-10+,23-15+,24-16-
InChIKey: ZYIFWTDXOSUKLM-QFIYVEOGSA-N
Reference
Erythrazoles A–B, Cytotoxic Benzothiazoles from a Marine-Derived<i>Erythrobacter</i>sp.
PubChem CID: 56934393
{NPAtlas: NPA031340
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Erythrobacter sp. | Erythrobacter | Erythrobacteraceae | Sphingomonadales | Alphaproteobacteria | Pseudomonadota | None | Bacteria |
Properties Information
Molecule Weight: 612.7890000000006
TPSA？: 146.05
MolLogP？: 7.358000000000008
Number of H-Donors: 4
Number of H-Acceptors: 7
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HCC1395 | IC50 | 6800.0 | nM | 10.1016/j.ejmech.2020.112957 |
| Homo sapiens | NCI-H1395 | IC50 | 2500.0 | nM | 10.1016/j.ejmech.2020.112957 |
| Homo sapiens | NCI-H2122 | IC50 | 2500.0 | nM | 10.1016/j.ejmech.2022.114117 |
| Homo sapiens | NSCLC | IC50 | 1500.0 | nM | 10.1016/j.ejmech.2020.112957 |
| Homo sapiens | NSCLC | IC50 | 1500.0 | nM | 10.1016/j.ejmech.2022.114117 |
| None | Unchecked | IC50 | 6800.0 | nM | 10.1016/j.ejmech.2022.114117 |