JBIR-102
AlkaPlorer ID: AK039616
Synonym: None
IUPAC Name: [(1aS,5R,6R,7R,7aS,7bR)-5-[(1E,3E)-4-cyclopropyl-2-methylbuta-1,3-dienyl]-7-hydroxy-7-methyl-2,3,5,6,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-6-yl] 3-methylbutanoate
Structure
SMILES: CC(/C=C/C1CC1)=C\[C@@H]1[C@@H](OC(=O)CC(C)C)[C@](C)(O)[C@@H]2[C@H]3O[C@H]3CCN12
InChI: InChI=1S/C22H33NO4/c1-13(2)11-18(24)27-21-16(12-14(3)5-6-15-7-8-15)23-10-9-17-19(26-17)20(23)22(21,4)25/h5-6,12-13,15-17,19-21,25H,7-11H2,1-4H3/b6-5+,14-12+/t16-,17+,19+,20+,21-,22-/m1/s1
InChIKey: FVENWVCWGJLLSW-ZLKLBDLASA-N
Reference
A new cyclizidine analog—JBIR-102—from Saccharopolyspora sp. RL78 isolated from mangrove soil
PubChem CID: 56950955
LOTUS: LTS0257664
{NPAtlas: NPA001986
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Saccharopolyspora sp. | Saccharopolyspora | Pseudonocardiaceae | Pseudonocardiales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 375.5090000000001
TPSA？: 62.3
MolLogP？: 2.831700000000001
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 | HeLa | IC50 | 29000.0 | nM | 10.1016/j.ejmech.2022.114117 |
| None | Unchecked | IC50 | 39000.0 | nM | 10.1016/j.ejmech.2022.114117 |