CHEMBL91194
AlkaPlorer ID: AK005944
Synonym: 'Madindoline A', 'Madindoline B', 'CHEMBL91194', '(+)-Madindoline A', '(+)-Madindoline B'
IUPAC Name: (2S)-2-[[(8bR)-8b-hydroxy-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]methyl]-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione
Structure
SMILES: CCCCC1=C(C)C(=O)[C@](C)(CN2C3=CC=CC=C3[C@]3(O)CCOC23)C1=O
InChI: InChI=1S/C22H27NO4/c1-4-5-8-15-14(2)18(24)21(3,19(15)25)13-23-17-10-7-6-9-16(17)22(26)11-12-27-20(22)23/h6-7,9-10,20,26H,4-5,8,11-13H2,1-3H3/t20?,21-,22+/m0/s1
InChIKey: XPVQXXLKOCZMGG-JTGIGXABSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 369.4610000000002
TPSA？: 66.84
MolLogP？: 3.1054000000000013
Number of H-Donors: 1
Number of H-Acceptors: 5
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Interleukin-6 receptor subunit beta | Kd | 288000.0 | nM | 10.1021/jm401144z |
| Mus musculus | MH60 | IC50 | 8000.0 | nM | 10.1016/j.bmcl.2004.02.064 |
| None | NON-PROTEIN TARGET | IC50 | 250000.0 | nM | 10.1021/jm401144z |