(2R,3S,3aR,7aS)-3-[(1Z,3E)-4-[(2S,3S,3aR,7aS)-2-Amino-octahydro-1H-indene-3-yl]-1,3-butadiene-1-yl]-octahydro-1H-indene-2-amine
AlkaPlorer ID: AK135633
Synonym: None
IUPAC Name: (1S,2R,3aS,7aR)-1-[(1Z,3E)-4-[(1S,2S,3aS,7aR)-2-amino-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]buta-1,3-dienyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-amine
Structure
SMILES: N[C@@H]1C[C@@H]2CCCC[C@H]2[C@@H]1/C=C\C=C\[C@H]1[C@@H]2CCCC[C@H]2C[C@@H]1N
InChI: InChI=1S/C22H36N2/c23-21-13-15-7-1-3-9-17(15)19(21)11-5-6-12-20-18-10-4-2-8-16(18)14-22(20)24/h5-6,11-12,15-22H,1-4,7-10,13-14,23-24H2/b11-5-,12-6+/t15-,16-,17+,18+,19-,20-,21+,22-/m0/s1
InChIKey: UHRBQJCDCXMZHK-AGFHCXGLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Halichondria panicea | Halichondria | Halichondriidae | Suberitida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 328.5440000000001
TPSA？: 52.04
MolLogP？: 4.406000000000003
Number of H-Donors: 2
Number of H-Acceptors: 2
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Huh-7 | IC50 | 7800.0 | nM | 10.1021/acs.jnatprod.6b00095 |
| Mycolicibacterium smegmatis | Mycolicibacterium smegmatis | IZ | 7.0 | mm | 10.1021/acs.jnatprod.6b00095 |