Autumnalamide
AlkaPlorer ID: AK002172
Synonym: None
IUPAC Name: 2-[(3S,6R,9S,12S,15S,21R)-3,9-dibenzyl-6-[3-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]propyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetic acid
Structure
SMILES: CC(C)=CCN=C(N)NCCC[C@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC1=O
InChI: InChI=1S/C46H64N10O9/c1-28(2)19-21-49-46(47)48-20-11-17-32-40(60)55-36(25-31-15-9-6-10-16-31)45(65)56-22-12-18-37(56)44(64)50-27-38(57)51-33(23-29(3)4)41(61)54-35(26-39(58)59)43(63)53-34(42(62)52-32)24-30-13-7-5-8-14-30/h5-10,13-16,19,29,32-37H,11-12,17-18,20-27H2,1-4H3,(H,50,64)(H,51,57)(H,52,62)(H,53,63)(H,54,61)(H,55,60)(H,58,59)(H3,47,48,49)/t32-,33+,34+,35+,36+,37-/m1/s1
InChIKey: GSQBGCSYZANQGB-OBWIRWOGSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Cyanobacterium | Geminocystaceae | Chroococcales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 901.0789999999996
TPSA？: 282.61999999999995
MolLogP？: 0.1881000000000051
Number of H-Donors: 9
Number of H-Acceptors: 9
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | SH-SY5Y | Activity | nan | None | 10.1021/np500374a |
| Homo sapiens | SH-SY5Y | Inhibition | 30.0 | % | 10.1021/np500374a |
| Homo sapiens | SH-SY5Y | Inhibition | 36.0 | % | 10.1021/np500374a |
| Homo sapiens | SH-SY5Y | Inhibition | nan | % | 10.1021/np500374a |
| Homo sapiens | Sodium channel protein type VIII alpha subunit | Activity | nan | None | 10.1021/np500374a |
| None | ADMET | Activity | 42.0 | % | 10.1021/np500374a |
| None | ADMET | Activity | nan | None | 10.1021/np500374a |
| None | Unchecked | Activity | nan | None | 10.1021/np500374a |
| None | Unchecked | Inhibition | 33.0 | % | 10.1021/np500374a |
| None | Unchecked | Inhibition | 72.0 | % | 10.1021/np500374a |
| None | Unchecked | Inhibition | nan | % | 10.1021/np500374a |