(2R,3R,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate
AlkaPlorer ID: AK536163
Synonym: None
IUPAC Name: [(2R,3S,6S,7R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
Structure
SMILES: CCCCCCC1C(=O)O[C@H](C)[C@H](N=C(O)C2=CC=CC(N=CO)=C2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
InChI: InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20?,23+,25+/m1/s1
InChIKey: UIFFUZWRFRDZJC-RBVQMQRASA-N
Reference
New Butenolides from Two Marine Streptomycetes
PubChem CID: 16218979
CAS: 1397-94-0
LOTUS: LTS0273422
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces fimicarius | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 548.6330000000003
TPSA？: 164.30999999999997
MolLogP？: 4.704700000000003
Number of H-Donors: 3
Number of H-Acceptors: 9
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | AMP-activated protein kinase, AMPK | Activity | nan | None | 10.1021/acs.jmedchem.9b01685 |
| Homo sapiens | HT-29 | Activity | nan | None | 10.1021/acs.jnatprod.5b00072 |
| Homo sapiens | HT-29 | FC | 7.0 | None | 10.1021/acs.jnatprod.5b00072 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | IC50 | 19952.62 | nM | 10.6019/CHEMBL4651402 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | IC50 | 20000.0 | nM | 10.6019/CHEMBL4651402 |
| None | NON-PROTEIN TARGET | Inhibition | nan | % | 10.1021/acs.jmedchem.9b01685 |
| None | Unchecked | Inhibition | 93.0 | % | 10.1016/j.ejmech.2019.111632 |