(3aS,8aR)-3a-[(2E)-3-{[(1R)-1-carboxylato-2-phenylethyl]carbamoyl}-3-methylprop-2-en-1-yl]-1,8,8-trimethyl-2H,3H,8aH-pyrrolo[2,3-b]indol-8-ium
AlkaPlorer ID: AK322511
Synonym: None
IUPAC Name: (2S)-2-[[(E)-4-[(3aR,8bS)-3,4,4-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-ium-8b-yl]-2-methylbut-2-enoyl]amino]-3-phenylpropanoate
Structure
SMILES: C/C(=C\C[C@@]12CCN(C)[C@@H]1[N+](C)(C)C1=CC=CC=C12)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)[O-]
InChI: InChI=1S/C27H33N3O3/c1-19(24(31)28-22(25(32)33)18-20-10-6-5-7-11-20)14-15-27-16-17-29(2)26(27)30(3,4)23-13-9-8-12-21(23)27/h5-14,22,26H,15-18H2,1-4H3,(H-,28,31,32,33)/b19-14+/t22-,26+,27-/m0/s1
InChIKey: XWNCKCJXIPNPSH-GOQLITQTSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Selaginella moellendorffii | Selaginella | Selaginellaceae | Selaginellales | Lycopodiopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 447.5790000000002
TPSA？: 72.47
MolLogP？: 1.9803
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Escherichia coli | Escherichia coli | Activity | None | None | 10.1021/np9001515 |
| Homo sapiens | A549 | Activity | None | None | 10.1021/np9001515 |
| Homo sapiens | Acetylcholinesterase | Activity | None | None | 10.1021/np9001515 |
| Homo sapiens | K562 | Activity | None | None | 10.1021/np9001515 |
| Staphylococcus aureus | Staphylococcus aureus | Activity | None | None | 10.1021/np9001515 |