Celogenamide A
AlkaPlorer ID: AK034255
Synonym: None
IUPAC Name: (2S)-6-amino-2-[[(2R,5S,8S,11S,14S)-8-benzyl-11-(hydroxymethyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carbonyl]amino]hexanoic acid
Structure
SMILES: CC(C)[C@@H]1N=C(O)[C@H](N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCC(O)=N2)N2C=C(C[C@@H](C(O)=N[C@@H](CCCCN)C(=O)O)N=C(O)[C@H](CO)N=C(O)[C@H](CC3=CC=CC=C3)N=C1O)C1=CC=CC=C12
InChI: InChI=1S/C55H69N11O13/c1-30(2)45-52(75)61-38(25-31-11-4-3-5-12-31)47(70)62-41(29-67)50(73)59-40(48(71)58-37(55(78)79)14-8-9-23-56)27-33-28-66(42-15-7-6-13-35(33)42)46(53(76)63-45)64-49(72)39(26-32-17-19-34(68)20-18-32)60-51(74)43-16-10-24-65(43)54(77)36-21-22-44(69)57-36/h3-7,11-13,15,17-20,28,30,36-41,43,45-46,67-68H,8-10,14,16,21-27,29,56H2,1-2H3,(H,57,69)(H,58,71)(H,59,73)(H,60,74)(H,61,75)(H,62,70)(H,63,76)(H,64,72)(H,78,79)/t36-,37-,38-,39-,40-,41-,43-,45-,46+/m0/s1
InChIKey: CARJUOBZMZRPOF-GSRHHHEASA-N
Reference
Celogenamide A, a New Cyclic Peptide from the Seeds of <i>Celosia </i><i>a</i><i>rgentea</i>
PubChem CID: 11263281
LOTUS: LTS0161514
NPASS: NPC28945
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Celosia argentea | Celosia | Amaranthaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1092.2209999999998
TPSA？: 389.74000000000007
MolLogP？: 5.765900000000008
Number of H-Donors: 12
Number of H-Acceptors: 14
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | Unchecked | IC50 | 100000.0 | nM | 10.1021/np049858i |