Stigonemapeptin
AlkaPlorer ID: AK078449
Synonym: None
IUPAC Name: (2S)-N-[(2S,5S,8S,11R,12S,15E,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide
Structure
SMILES: C/C=C1/N=C(O)[C@@H](N=C(O)[C@H](CCC(=N)O)N=C(O)[C@@H]2CCCN2C=O)[C@@H](C)OC(=O)[C@H](C(C)C)N=C(O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2C(=O)[C@H](CC[C@H]2O)N=C1O
InChI: InChI=1S/C48H63N9O13/c1-6-31-41(62)52-33-19-21-38(61)57(46(33)67)36(24-28-11-8-7-9-12-28)47(68)55(5)35(23-29-14-16-30(59)17-15-29)44(65)53-39(26(2)3)48(69)70-27(4)40(45(66)50-31)54-42(63)32(18-20-37(49)60)51-43(64)34-13-10-22-56(34)25-58/h6-9,11-12,14-17,25-27,32-36,38-40,59,61H,10,13,18-24H2,1-5H3,(H2,49,60)(H,50,66)(H,51,64)(H,52,62)(H,53,65)(H,54,63)/b31-6+/t27-,32+,33+,34+,35+,36+,38-,39+,40+/m1/s1
InChIKey: AYAWUVIENREIOR-JPANMKSKSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Stigonema | Stigonemataceae | Nostocales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 974.082
TPSA？: 334.72
MolLogP？: 4.012070000000008
Number of H-Donors: 9
Number of H-Acceptors: 13
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HT-29 | Activity | nan | None | 10.1021/np300150h |
| None | Unchecked | IC50 | 260.0 | nM | 10.1021/np300150h |
| None | Unchecked | IC50 | 2930.0 | nM | 10.1021/np300150h |
| None | Unchecked | Inhibition | nan | % | 10.1021/np300150h |
| None | Unchecked | Ratio IC50 | 10.0 | None | 10.1021/np300150h |